@article{24McBoKe,
pdf = {./pdf/24McBoKe.pdf},
author = {McKemmish, Laura K and Bowesman, Charles A and Kefala, Kyriaki and Perri, Armando N and Syme, Anna-Maree and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{A hybrid approach to generating diatomic line lists for high resolution studies of exoplanets and other hot astronomical objects: updates to ExoMol MgO, TiO, and VO line lists}},
journal = {RASTI},
volume = {3},
pages = {565-583},
year = {2024},
doi = {10.1093/rasti/rzae037}
}
@article{24AlIbFu,
pdf = {./pdf/24AlIbFu.pdf},
author = {Alatoom, Dunia and Ibrahim, Mohammad Taha I. and Furtenbacher, Tibor and Cs\'{a}sz\'{a}r, Attila G. and Alghizzawi, M. and Yurchenko, Sergei N. and Azzam, Ala'a A. A. and Tennyson, Jonathan},
title = {{MARVEL analysis of high-resolution rovibrational spectra of $^{16}$O$^{12}$C$^{18}$O}},
journal = {J. Chem. Phys.},
volume = {n/a},
number = {n/a},
pages = {},
year = {2024},
doi = {10.1002/jcc.27453}
}
@article{24AzAzAb,
pdf = {./pdf/24AzAzAb.pdf},
title = {{MARVEL analysis of high-resolution rovibrational spectra of the $^{18}$O$^{12}$C$^{18}$O, $^{17}$O$^{12}$C$^{18}$O, and $^{18}$O$^{13}$C$^{18}$O isotopologues of carbon dioxide}},
journal = {J. Mol. Spectrosc.},
pages = {111947},
year = {2024},
doi = {10.1016/j.jms.2024.111947},
author = {Ala'a A.A. Azzam and Sumaya A.A. Azzam and Karam A.A. Aburumman and Jonathan Tennyson and Sergei N. Yurchenko and Attila G. Cs\'{a}sz\'{a}r and Tibor Furtenbacher}
}
@article{24TeYuZh,
pdf = {./pdf/24TeYuZh.pdf},
title = {{The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {326},
pages = {109083},
year = {2024},
doi = {10.1016/j.jqsrt.2024.109083},
author = {Jonathan Tennyson and Sergei N. Yurchenko and Jingxin Zhang and Charles A. Bowesman and Ryan P. Brady and Jeanna Buldyreva and Katy L. Chubb and Robert R. Gamache and Maire N. Gorman and Elizabeth R. Guest and Christian Hill and Kyriaki Kefala and A.E. Lynas-Gray and Thomas M. Mellor and Laura K. McKemmish and Georgi B. Mitev and Irina I. Mizus and Alec Owens and Zhijian Peng and Armando N. Perri and Marco Pezzella and Oleg L. Polyansky and Qianwei Qu and Mikhail Semenov and Oleksiy Smola and Andrei Solokov and Wilfrid Somogyi and Apoorva Upadhyay and Samuel O.M. Wright and Nikolai F. Zobov}
}
@article{24GaOrQu,
pdf = {./pdf/24GaOrQu.pdf},
author = {Robert R. Gamache and Nicholas G. Orphanos and Qianwei Qu and Sergei N. Yurchenko and Jonathan Tennyson},
title = {{ Ideal Gas Thermodynamic Functions For NO From the Total Partition Sum and Its Moments}},
journal = {J. Phys. Chem. Ref. Data},
year = {2024},
pages = {033103},
volume = {53},
doi = {10.1063/5.0209834}
}
@article{24YuBoBr,
pdf = {./pdf/24YuBoBr.pdf},
author = {Yurchenko, Sergei N and Bowesman, Charles A and Brady, Ryan P and Guest, Elizabeth R and Kefala, Kyraki and Mitev, Georgi B and Owens, Alec and Perri, Armando N and Pezzella, Marco and Smola, Oleksiy and Solokov, Andrei and Zhang, Jingxin and Tennyson, Jonathan},
title = {{ExoMol line lists --LX. Molecular line list for the ammonia isotopologue $^{15}$NH$_3$}},
journal = {MNRAS},
volume = {533},
pages = {3442-3456},
year = {2024},
doi = {10.1093/mnras/stae1849}
}
@article{24BeCrCu,
pdf = {./pdf/24BeCrCu.pdf},
author = {Bell, Taylor J.
and Crouzet, Nicolas
and Cubillos, Patricio E.
and Kreidberg, Laura
and Piette, Anjali A. A.
and Roman, Michael T.
and Barstow, Joanna K.
and Blecic, Jasmina
and Carone, Ludmila
and Coulombe, Louis-Philippe
and Ducrot, Elsa
and Hammond, Mark
and Mendon{\c{c}}a, Jo{\~a}o M.
and Moses, Julianne I.
and Parmentier, Vivien
and Stevenson, Kevin B.
and Teinturier, Lucas
and Zhang, Michael
and Batalha, Natalie M.
and Bean, Jacob L.
and Benneke, Bj{\"o}rn
and Charnay, Benjamin
and Chubb, Katy L.
and Demory, Brice-Olivier
and Gao, Peter
and Lee, Elspeth K. H.
and L{\'o}pez-Morales, Mercedes
and Morello, Giuseppe
and Rauscher, Emily
and Sing, David K.
and Tan, Xianyu
and Venot, Olivia
and Wakeford, Hannah R.
and Aggarwal, Keshav
and Ahrer, Eva-Maria
and Alam, Munazza K.
and Baeyens, Robin
and Barrado, David
and Caceres, Claudio
and Carter, Aarynn L.
and Casewell, Sarah L.
and Challener, Ryan C.
and Crossfield, Ian J. M.
and Decin, Leen
and D{\'e}sert, Jean-Michel
and Dobbs-Dixon, Ian
and Dyrek, Achr{\`e}ne
and Espinoza, N{\'e}stor
and Feinstein, Adina D.
and Gibson, Neale P.
and Harrington, Joseph
and Helling, Christiane
and Hu, Renyu
and Iro, Nicolas
and Kempton, Eliza M.-R.
and Kendrew, Sarah
and Komacek, Thaddeus D.
and Krick, Jessica
and Lagage, Pierre-Olivier
and Leconte, J{\'e}r{\'e}my
and Lendl, Monika
and Lewis, Neil T.
and Lothringer, Joshua D.
and Malsky, Isaac
and Mancini, Luigi
and Mansfield, Megan
and Mayne, Nathan J.
and Evans-Soma, Thomas M.
and Molaverdikhani, Karan
and Nikolov, Nikolay K.
and Nixon, Matthew C.
and Palle, Enric
and Petit dit de la Roche, Dominique J. M.
and Piaulet, Caroline
and Powell, Diana
and Rackham, Benjamin V.
and Schneider, Aaron D.
and Steinrueck, Maria E.
and Taylor, Jake
and Welbanks, Luis
and Yurchenko, Sergei N.
and Zhang, Xi
and Zieba, Sebastian},
title = {{Nightside clouds and disequilibrium chemistry on the hot Jupiter WASP-43b}},
journal = {Nature Astronomy},
volume = {8},
pages = {879-898},
year = {2024},
doi = {10.1038/s41550-024-02230-x}
}
@article{24GuTeYu,
pdf = {./pdf/24GuTeYu.pdf},
title = {Predicting the rotational dependence of line broadening using machine learning},
journal = {J. Mol. Spectrosc.},
volume = {401},
pages = {111901},
year = {2024},
doi = {10.1016/j.jms.2024.111901},
author = {Elizabeth R. Guest and Jonathan Tennyson and Sergei N. Yurchenko}
}
@article{24MiTeYu,
pdf = {./pdf/24MiTeYu.pdf},
author = {Mitev, Georgi B. and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model}},
journal = {J. Chem. Phys.},
volume = {160},
pages = {144110},
year = {2024},
doi = {10.1063/5.0198241}
}
@article{24ZhTeYu,
pdf = {./pdf/24ZhTeYu.pdf},
author = {Zhang, Jingxin and Tennyson, Jonathan and Yurchenko, Sergei N},
title = {{PyExoCross: a Python program for generating spectra and cross sections from molecular line lists}},
journal = {RASTI},
volume = {3},
pages = {257-287},
year = {2024},
doi = {10.1093/rasti/rzae016}
}
@article{24OwYuTe,
pdf = {./pdf/24OwYuTe.pdf},
author = {Owens, Alec and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - LVIII. High-temperature molecular line list of carbonyl sulphide (OCS)}},
journal = {MNRAS},
pages = {stae1110},
year = {2024},
doi = {10.1093/mnras/stae1110}
}
@article{24EvDeJa,
pdf = {./pdf/24EvDeJa.pdf},
author = {Evans, J. S. and Deighan, J. and Jain, S. and Veibell, V. and Correira, J. and Al Matroushi, H. and Al Mazmi, H. and Chaffin, M. and Curry, S. and El-Kork, N. and England, S. and Eparvier, F. and Fillingim, M. and Holsclaw, G. and Khalil, M. and Lillis, R. and Lootah, F. and Mahmoud, S. and Plummer, T. and Soto, E. and Tennyson, J. and Thiemann, E. and Yurchenko, S. N.},
title = {{Retrieval of Ar, N2, O, and CO in the Martian Thermosphere Using Dayglow Limb Observations by EMM EMUS}},
journal = {J. Geophys. Res.: Planets},
volume = {129},
number = {4},
pages = {e2023JE008181},
doi = {https://doi.org/10.1029/2023JE008181},
year = {2024}
}
@article{24SoYu,
author = {Somogyi, W. and Yurchenko, S. N. and Kim, G.-S. },
title = {{An \textit{ab initio} spectroscopic model of the molecular oxygen atmospheric and infrared bands}},
journal = {Phys. Chem. Chem. Phys.},
volume = {},
number = {},
pages = {},
year = {2024}
}
@article{24StBuYu,
author = {Kathleen Stehlin and Jeanna Buldyreva and Sergei N. Yurchenko and Elizabeth R. Guest and Jonathan Tennyson },
title = {{Semi-classical estimates of pressure-induced linewidths for infrared absorption by hot (exo)planetary atmospheres}},
journal = {Icarus},
volume = {},
number = {},
pages = {},
year = {2024}
}
@article{24SeElYu,
author = {Semenov, Mikhail and El-Kork, Nayla and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{Empirical rovibronic spectra of phosphorous mononitride (PN) covering the IR and UV regions}},
journal = {MNRAS},
year = {2024},
volume = {},
pages = {},
doi = {}
}
@article{24BoQuMc,
pdf = {./pdf/24BoQuMc.pdf},
author = {Bowesman, Charles A and Qu, Qianwei and McKemmish, Laura K and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - LV: Hyperfine-resolved molecular line list for vanadium monoxide ($^{51}$V$^{16}$O)}},
journal = {MNRAS},
pages = {stae542},
year = {2024},
doi = {10.1093/mnras/stae542}
}
@article{24VoTeYu,
pdf = {./pdf/24VoTeYu.pdf},
title = {{The infrared absorption spectrum of radioactive water isotopologue H$_2^{15}$O}},
journal = {Spectra Chimica Acta A},
pages = {124007},
year = {2024},
doi = {10.1016/j.saa.2024.124007},
author = {Boris A. Voronin and Jonathan Tennyson and Sergey N. Yurchenko and Tatyana Yu. Chesnokova and Aleksei V. Chentsov and Aleksandr D. Bykov and Maria V. Makarova and Svetlana S. Voronina and Fl\'{a}vio C. Cruz}
}
@article{24IbAlFu,
pdf = {./pdf/24IbAlFu.pdf},
author = {Ibrahim, Mohammad Taha I. and Alatoom, Dunia and Furtenbacher, Tibor and Cs\'{a}sz\'{a}r, Attila G. and Yurchenko, Sergei N. and Azzam, Ala'a A. A. and Tennyson, Jonathan},
title = {{MARVEL analysis of high-resolution rovibrational spectra of $^{13}$C$^{16}$O$_2$}},
journal = {J. Comput. Chem.},
year = {2024},
volume = {45},
pages = {969-984},
doi = {10.1002/jcc.27266}
}
@article{24PoFeLe,
pdf = {./pdf/24PoFeLe.pdf},
author = {Powell, Diana
and Feinstein, Adina D.
and Lee, Elspeth K. H.
and Zhang, Michael
and Tsai, Shang-Min
and Taylor, Jake
and Kirk, James
and Bell, Taylor
and Barstow, Joanna K.
and Gao, Peter
and Bean, Jacob L.
and Blecic, Jasmina
and Chubb, Katy L.
and Crossfield, Ian J. M.
and Jordan, Sean
and Kitzmann, Daniel
and Moran, Sarah E.
and Morello, Giuseppe
and Moses, Julianne I.
and Welbanks, Luis
and Yang, Jeehyun
and Zhang, Xi
and Ahrer, Eva-Maria
and Bello-Arufe, Aaron
and Brande, Jonathan
and Casewell, S. L.
and Crouzet, Nicolas
and Cubillos, Patricio E.
and Demory, Brice-Olivier
and Dyrek, Achr{\`e}ne
and Flagg, Laura
and Hu, Renyu
and Inglis, Julie
and Jones, Kathryn D.
and Kreidberg, Laura
and L{\'o}pez-Morales, Mercedes
and Lagage, Pierre-Olivier
and Meier Vald{\'e}s, Erik A.
and Miguel, Yamila
and Parmentier, Vivien
and Piette, Anjali A. A.
and Rackham, Benjamin V.
and Radica, Michael
and Redfield, Seth
and Stevenson, Kevin B.
and Wakeford, Hannah R.
and Aggarwal, Keshav
and Alam, Munazza K.
and Batalha, Natalie M.
and Batalha, Natasha E.
and Benneke, Bj{\"o}rn
and Berta-Thompson, Zach K.
and Brady, Ryan P.
and Caceres, Claudio
and Carter, Aarynn L.
and D{\'e}sert, Jean-Michel
and Harrington, Joseph
and Iro, Nicolas
and Line, Michael R.
and Lothringer, Joshua D.
and MacDonald, Ryan J.
and Mancini, Luigi
and Molaverdikhani, Karan
and Mukherjee, Sagnick
and Nixon, Matthew C.
and Oza, Apurva V.
and Palle, Enric
and Rustamkulov, Zafar
and Sing, David K.
and Steinrueck, Maria E.
and Venot, Olivia
and Wheatley, Peter J.
and Yurchenko, Sergei N.},
title = {{Sulphur dioxide in the mid-infrared transmission spectrum of WASP-39b}},
journal = {Nature},
volume = {626},
pages = {979-983},
year = {2024},
doi = {10.1038/s41586-024-07040-9}
}
@article{24GuLuKu,
pdf = {./pdf/24GuLuKu.pdf},
author = {Guo, Zhen and Lucas, P W and Kurtev, R and Borissova, J and Contreras Pe\~{n}a, C and Yurchenko, S N and Smith, L C and Minniti, D and Saito, R K and Bayo, A and Catelan, M and Alonso-Garc\'{i}a, J and Caratti o Garatti, A and Morris, C and Froebrich, D and Tennyson, J and Mauc\'{o}, K and Aguayo, A and Miller, N and Muthu, H D S},
title = {{Spectroscopic confirmation of high-amplitude eruptive YSOs and dipping giants from the VVV survey}},
journal = {MNRAS},
volume = {528},
pages = {1769-1788},
year = {2024},
doi = {10.1093/mnras/stad3700}
}
@article{24TeFuYu,
pdf = {./pdf/24TeFuYu.pdf},
title = {{Empirical rovibrational energy levels for nitrous oxide}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
pages = {108902},
year = {2024},
doi = {10.1016/j.jqsrt.2024.108902},
author = {Jonathan Tennyson and Tibor Furtenbacher and Sergei N. Yurchenko and Attila G. Cs\'{a}sz\'{a}r}
}
@article{24ChYuGe,
pdf = {./pdf/24ChYuGe.pdf},
author = {Chakraborty, S. and Yurchenko, S. N. and Georges, R. and Simon, A. and Lacinbala, O. and Chandrasekaran, V. and Jayaram, V. and Dartois, E. and Kassi, S. and Gusdorf, A. and Lesaffre, P. and Jagadeesh, G. and Arunan, E. and Biennier, L.},
title = {{Laboratory investigation of shock-induced dissociation of buckminsterfullerene and astrophysical insights}},
doi = {10.1051/0004-6361/202347035},
journal = {A\&A},
year = 2024,
volume = {681},
pages = {A39}
}
@article{24GhBaCh,
pdf = {./pdf/24GhBaCh.pdf},
author = {Gharib-Nezhad, Ehsan (Sam) and Batalha, Natasha E and Chubb, Katy and Freedman, Richard and Gordon, Iouli E and Gamache, Robert R and Hargreaves, Robert J and Lewis, Nikole K and Tennyson, Jonathan and Yurchenko, Sergei N},
title = {{The impact of spectral line wing cut-off: recommended standard method with application to MAESTRO opacity data base}},
journal = {RASTI},
volume = {3},
pages = {44-55},
year = {2024},
doi = {10.1093/rasti/rzad058}
}
@article{23PeYuTe,
pdf = {./pdf/23PeYuTe.pdf},
author = {Pearce, Oliver and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - LII. Line lists for the methylidyne cation (CH$^+$)}},
journal = {MNRAS},
volume = {527},
number = {4},
pages = {10726-10736},
year = {2023},
doi = {10.1093/mnras/stad3909}
}
@article{23YuWoHa,
pdf = {./pdf/23YuWoHa.pdf},
author = {Yurchenko, Sergei N and Szajna, Wojciech and Hakalla, Rafa{\l} and Semenov, Mikhail and Sokolov, Andrei and Tennyson, Jonathan and Gamache, Robert R and Pavlenko, Yakiv and Schmidt, Mirek R},
title = {{ExoMol line lists - LIV: Empirical line lists for AlH and AlD and experimental emission spectroscopy of AlD in A $^1\Pi$ ($v$ = 0, 1, 2)}},
journal = {MNRAS},
pages = {stad3802},
year = {2023},
doi = {10.1093/mnras/stad3802}
}
@article{23BrYuTe,
pdf = {./pdf/23BrYuTe.pdf},
author = {Brady, Ryan P and Yurchenko, Sergei N and Tennyson, Jonathan and Kim, Gap-Sue},
title = {{ExoMol line lists - LVI. The SO line list, MARVEL analysis of experimental transition data and refinement of the spectroscopic model}},
journal = {MNRAS},
volume = {527},
pages = {6675-6690},
year = {2023},
doi = {10.1093/mnras/stad3508}
}
@article{24GeHjTe,
pdf = {./pdf/24GeHjTe.pdf},
title = {{Optical frequency comb Fourier transform spectroscopy of formaldehyde in the 1250 to 1390 cm$^{-1}$ range: Experimental line list and improved MARVEL analysis}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {312},
pages = {108782},
year = {2024},
doi = {10.1016/j.jqsrt.2023.108782},
author = {Matthias Germann and Adrian Hj\"{a}lt\'{e}n and Jonathan Tennyson and Sergei N. Yurchenko and Iouli E. Gordon and Christian Pett and Isak Silander and Karol Krzempek and Arkadiusz Hudzikowski and Aleksander Gluszek and Grzegorz Sobon and Aleksandra Foltynowicz}
}
@article{24YuBrTe,
pdf = {./pdf/24YuBrTe.pdf},
author = {Yurchenko, Sergei N and Brady, Ryan P and Tennyson, Jonathan and Smirnov, Alexander N and Vasilyev, Oleg A and Solomonik, Victor G},
title = {{ExoMol line lists - LIII: empirical rovibronic spectra of yttrium oxide}},
journal = {MNRAS},
pages = {4899-4912},
volume = {527},
year = {2024},
doi = {10.1093/mnras/stad3225}
}
@article{23OwWrPa,
pdf = {./pdf/23OwWrPa.pdf},
author = {Owens, Alec and Wright, Sam O M and Pavlenko, Yakiv and Mitrushchenkov, Alexander and Koput, Jacek and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - LI. Molecular line lists for lithium hydroxide (LiOH)}},
journal = {MNRAS},
volume = {527},
pages = {731-738},
year = {2023},
doi = {10.1093/mnras/stad3226}
}
@article{24YuOwKe,
pdf = {./pdf/24YuOwKe.pdf},
author = {Yurchenko, Sergei N and Owens, Alec and Kefala, Kyriaki and Tennyson, Jonathan},
title = {{ExoMol line lists - LVII: High accuracy ro-vibrational line list for methane (CH$_4$)}},
journal = {MNRAS},
pages = {stae148},
year = {2024},
doi = {10.1093/mnras/stae148}
}
@article{24KeBoYu,
pdf = {./pdf/24KeBoYu.pdf},
title = {{Empirical rovibrational energy levels for methane}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {316},
pages = {108897},
year = {2024},
doi = {10.1016/j.jqsrt.2024.108897},
author = {Kyriaki Kefala and Vincent Boudon and Sergei N. Yurchenko and Jonathan Tennyson}
}
@article{24BrDrYu,
pdf = {./pdf/24BrDrYu.pdf},
author = {Brady, Ryan P. and Drury, Charlie and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules}},
journal = {J. Chem. Theory Comput.},
volume = {20},
pages = {2127-2139},
year = {2024},
doi = {10.1021/acs.jctc.3c01150}
}
@article{23BuBrYu,
pdf = {./pdf/23BuBrYu.pdf},
title = {{Collisional broadening of molecular rovibronic lines}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {313},
pages = {108843},
year = {2024},
doi = {10.1016/j.jqsrt.2023.108843},
author = {Jeanna Buldyreva and Ryan P. Brady and Sergei N. Yurchenko and Jonathan Tennyson}
}
@article{23BoYuTe,
pdf = {./pdf/23BoYuTe.pdf},
author = {Charles A. Bowesman, Sergei N. Yurchenko and Jonathan Tennyson},
title = {{A hyperfine-resolved spectroscopic model for vanadium monoxide ($^{51}$V$^{16}$O)}},
journal = {Mol. Phys.},
volume = {0},
number = {0},
pages = {e2255299},
year = {2023},
doi = {10.1080/00268976.2023.2255299}
}
@inproceedings{23GeHjGo,
author = {Matthias Germann and Adrian Hj\"{a}lt\'{e}n and Iouli E. Gordon and Jonathan Tennyson and Sergey Yurchenko and Karol Krzempek and Arkadiusz Hudzikowski and Aleksander G{\l}uszek and Christian Pett and Isak Silander and Grzegorz Sobo\'{n} and Aleksandra Foltynowicz},
booktitle = {CLEO 2023},
journal = {CLEO 2023},
pages = {AW4E.1},
publisher = {Optica Publishing Group},
title = {Precision Frequency Comb Spectroscopy in the 8 $\mu$m Range},
year = {2023},
url = {https://opg.optica.org/abstract.cfm?URI=CLEO_AT-2023-AW4E.1},
doi = {10.1364/CLEO_AT.2023.AW4E.1}
}
@article{23LiJeBa,
pdf = {./pdf/23LiJeBa.pdf},
author = {{Liljegren, S.} and {Jerkstrand, A.} and {Barklem, P. S.} and {Nyman, G.} and {Brady, R.} and {Yurchenko, S. N.}},
title = {{The molecular chemistry of Type Ibc supernovae and diagnostic potential with the James Webb Space Telescope}},
doi = {10.1051/0004-6361/202243491},
journal = {A\&A},
year = 2023,
volume = {674},
pages = {A184}
}
@article{23BuYu,
pdf = {./pdf/23BuYu.pdf},
title = {{The Planck constant of action and the Kibble balance}},
journal = {J. Mol. Spectrosc.},
volume = {395},
pages = {111794},
year = {2023},
doi = {10.1016/j.jms.2023.111794},
author = {P.R. Bunker and Sergei N. Yurchenko}
}
@article{23UsSeYu,
pdf = {./pdf/23UsSeYu.pdf},
title = {{Improved potential-energy and dipole-moment functions of the ground electronic state of phosphorus nitride}},
journal = {J. Mol. Spectrosc.},
pages = {111804},
year = {2023},
doi = {10.1016/j.jms.2023.111804},
author = {V.G. Ushakov and M. Semenov and S.N. Yurchenko and A. Yu. Ermilov and E.S. Medvedev}
}
@article{23CiPaYu,
pdf = {./pdf/23CiPaYu.pdf},
title = {{The Problem of CO$_2$ Reabsorption in Emission Spectra}},
volume = {2},
doi = {10.36956/eps.v2i1.836},
journal = {Earth Planet. Sci.},
author = {Civi\v{s}, Svatopluk and Pastorek, Adam and Yurchenko, Sergei N.},
year = {2023},
pages = {49-54}
}
@book{23Yurchenko,
title = {Computational Spectroscopy of Polyatomic Molecules},
author = {Yurchenko, Sergey},
year = {2023},
publisher = {CRC Press},
doi = {https://doi.org/10.1201/9780429154348}
}
@article{23TePeZh,
pdf = {./pdf/23TePeZh.pdf},
author = {J. Tennyson and M. Pezzella and Jingxin Zhang and S. N. Yurchenko},
title = {{Data structures for photoadsorption within the ExoMol project}},
journal = {RASTI},
volume = {2},
pages = {231--237},
doi = {10.1093/rasti/rzad014},
year = {2023}
}
@article{23WrNuBr,
pdf = {./pdf/23WrNuBr.pdf},
author = {S. O. M. Wright and S. K. Nugroho and N. P. Gibson and E. J. W. {de Mooij} and I. Waldmann and J. Tennyson and
H. Kawahara and M. Kuzuhara and T. Hirano and T. Kotani and Y. Kawashima and C. A. Watson and
M. Tamura and K. Zwintz and H. Harakawa and K. Hodapp and S. Jacobson and M. Konishi and T. Kurokawa and
J. Nishikawa and M. Omiya and T. Serizawa and T. Serizawa and A. Ueda and S. Vievard and S. N. Yurchenko},
title = {{A spectroscopic thermometer: individual vibrational band spectroscopy with the example of OH in the atmosphere of WASP-33b}},
journal = {AJ.},
volume = {166},
pages = {41},
year = {2023},
doi = {10.3847/1538-3881/acdb75}
}
@article{23TsLePo,
pdf = {./pdf/23TsLePo.pdf},
author = {Tsai, Shang-Min
and Lee, Elspeth K. H.
and Powell, Diana
and Gao, Peter
and Zhang, Xi
and Moses, Julianne
and H{\'e}brard, Eric
and Venot, Olivia
and Parmentier, Vivien
and Jordan, Sean
and Hu, Renyu
and Alam, Munazza K.
and Alderson, Lili
and Batalha, Natalie M.
and Bean, Jacob L.
and Benneke, Bj{\"o}rn
and Bierson, Carver J.
and Brady, Ryan P.
and Carone, Ludmila
and Carter, Aarynn L.
and Chubb, Katy L.
and Inglis, Julie
and Leconte, J{\'e}r{\'e}my
and Line, Michael
and L{\'o}pez-Morales, Mercedes
and Miguel, Yamila
and Molaverdikhani, Karan
and Rustamkulov, Zafar
and Sing, David K.
and Stevenson, Kevin B.
and Wakeford, Hannah R.
and Yang, Jeehyun
and Aggarwal, Keshav
and Baeyens, Robin
and Barat, Saugata
and de Val-Borro, Miguel
and Daylan, Tansu
and Fortney, Jonathan J.
and France, Kevin
and Goyal, Jayesh M.
and Grant, David
and Kirk, James
and Kreidberg, Laura
and Louca, Amy
and Moran, Sarah E.
and Mukherjee, Sagnick
and Nasedkin, Evert
and Ohno, Kazumasa
and Rackham, Benjamin V.
and Redfield, Seth
and Taylor, Jake
and Tremblin, Pascal
and Visscher, Channon
and Wallack, Nicole L.
and Welbanks, Luis
and Youngblood, Allison
and Ahrer, Eva-Maria
and Batalha, Natasha E.
and Behr, Patrick
and Berta-Thompson, Zachory K.
and Blecic, Jasmina
and Casewell, S. L.
and Crossfield, Ian J. M.
and Crouzet, Nicolas
and Cubillos, Patricio E.
and Decin, Leen
and D{\'e}sert, Jean-Michel
and Feinstein, Adina D.
and Gibson, Neale P.
and Harrington, Joseph
and Heng, Kevin
and Henning, Thomas
and Kempton, Eliza M.-R.
and Krick, Jessica
and Lagage, Pierre-Olivier
and Lendl, Monika
and Lothringer, Joshua D.
and Mansfield, Megan
and Mayne, N. J.
and Mikal-Evans, Thomas
and Palle, Enric
and Schlawin, Everett
and Shorttle, Oliver
and Wheatley, Peter J.
and Yurchenko, Sergei N.},
title = {{Photochemically produced SO$_2$ in the atmosphere of WASP-39b}},
journal = {Nature},
year = {2023},
day = {26},
abstract = {Photochemistry is a fundamental process of planetary atmospheres that regulates the atmospheric composition and stability1. However, no unambiguous photochemical products have been detected in exoplanet atmospheres so far. Recent observations from the JWST Transiting Exoplanet Community Early Release Science Program2,3 found a spectral absorption feature at 4.05{\thinspace}$\mu$m arising from sulfur dioxide (SO2) in the atmosphere of WASP-39b. WASP-39b is a 1.27-Jupiter-radii, Saturn-mass (0.28{\thinspace}MJ) gas giant exoplanet orbiting a Sun-like star with an equilibrium temperature of around 1,100{\thinspace}K (ref.{\thinspace}4). The most plausible way of generating SO2 in such an atmosphere is through photochemical processes5,6. Here we show that the SO2 distribution computed by a suite of photochemical models robustly explains the 4.05-$\mu$m spectral feature identified by JWST transmission observations7 with NIRSpec PRISM (2.7$\sigma$)8 and G395H (4.5$\sigma$)9. SO2 is produced by successive oxidation of sulfur radicals freed when hydrogen sulfide (H2S) is destroyed. The sensitivity of the SO2 feature to the enrichment of the atmosphere by heavy elements (metallicity) suggests that it can be used as a tracer of atmospheric properties, with WASP-39b exhibiting an inferred metallicity of about 10{\texttimes} solar. We further point out that SO2 also shows observable features at ultraviolet and thermal infrared wavelengths not available from the existing observations.},
issn = {1476-4687},
doi = {10.1038/s41586-023-05902-2},
url = {https://doi.org/10.1038/s41586-023-05902-2}
}
@article{23CiPaFe,
pdf = {./pdf/23CiPaFe.pdf},
author = {Civi\v{s}, Svatopluk and Pastorek, Adam and Ferus, Martin and Yurchenko, Sergei N. and Boudjema, Noor-Ines},
title = {{Infrared Spectra of Small Radicals for Exoplanetary Spectroscopy: OH, NH, CN and CH: The State of Current Knowledge}},
journal = {Molecules},
volume = {28},
year = {2023},
pages = {3362},
doi = {10.3390/molecules28083362}
}
@article{23BoMiZo,
pdf = {./pdf/23BoMiZo.pdf},
author = {Bowesman, Charles A and Mizus, Irina I and Zobov, Nikolay F and Polyansky, Oleg L and Sarka, J\'{a}nos and Poirier, Bill and Pezzella, Marco and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - L: High-resolution line lists of H$^+_3$, H$_2$D$^+$, D$_2$H$^+$ and D$^+_3$.}},
journal = {MNRAS},
year = {2023},
pages = {6333-6348},
volume = {519},
doi = {10.1093/mnras/stad050}
}
@article{23MeOwTea,
pdf = {./pdf/23MeOwTea.pdf},
author = {Mellor, Thomas and Owens, Alec and Tennyson, Jonathan and Yurchenko, Sergei N},
title = {{ExoMol line lists -- XLVIII. High-temperature line list of thioformaldehyde (H$_2$CS)}},
journal = {MNRAS},
volume = {520},
pages = {1997-2008},
year = {2023},
doi = {10.1093/mnras/stad111}
}
@article{22YuNoAz,
pdf = {./pdf/22YuNoAz.pdf},
author = {Yurchenko, Sergei N and Nogu\'{e}, Emma and Azzam, Ala'a A A and Tennyson, Jonathan},
title = {{ExoMol line lists - XLVII. Rovibronic spectrum of aluminium monochloride (AlCl)}},
journal = {MNRAS},
volume = {520},
number = {4},
pages = {5183-5191},
year = {2022},
doi = {10.1093/mnras/stac3757}
}
@article{23MeOwTe,
pdf = {./pdf/23MeOwTe.pdf},
title = {{MARVEL analysis of high-resolution spectra of thioformaldehyde (H$_2$CS)}},
journal = {J. Mol. Spectrosc.},
volume = {391},
pages = {111732},
year = {2023},
doi = {10.1016/j.jms.2022.111732},
author = {Thomas M. Mellor and Alec Owens and Jonathan Tennyson and Sergei N. Yurchenko}
}
@article{23QuYuTe,
pdf = {./pdf/23QuYuTe.pdf},
title = {{An empirical spectroscopic model for eleven electronic states of VO}},
journal = {J. Mol. Spectrosc.},
volume = {391},
pages = {111733},
year = {2023},
doi = {10.1016/j.jms.2022.111733},
author = {Qianwei Qu and Sergei N. Yurchenko and Jonathan Tennyson}
}
@article{22SeClYu,
pdf = {./pdf/22SeClYu.pdf},
author = {Semenov, Mikhail and Clark, Nicholas and Yurchenko, Sergei N and Kim, Gap-Sue and Tennyson, Jonathan},
title = {{ExoMol line lists - XLVI. Empirical rovibronic spectra of silicon mononitrate (SiN) covering the six lowest electronic states and four isotopologues}},
journal = {MNRAS},
volume = {516},
pages = {1158-1169},
year = {2022},
doi = {10.1093/mnras/stac2004}
}
@article{22PeTeYu,
pdf = {./pdf/22PeTeYu.pdf},
author = {Pezzella, Marco and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{ExoMol photodissociation cross-sections - I. HCl and HF}},
journal = {MNRAS},
volume = {514},
pages = {4413-4425},
year = {2022},
doi = {10.1093/mnras/stac1634}
}
@article{22BrYuKi,
pdf = {./pdf/22BrYuKi.pdf},
author = {Brady, R. P. and Yurchenko, S. N. and Kim, G.-S. and Somogyi, W. and Tennyson, J.},
title = {{An \textit{ab initio} study of the rovibronic spectrum of sulphur monoxide (SO): diabatic vs. adiabatic representation}},
journal = {Phys. Chem. Chem. Phys.},
year = {2022},
volume = {24},
pages = {24076-24088},
doi = {10.1039/D2CP03051A}
}
@article{22OwMiYu,
pdf = {./pdf/22OwMiYu.pdf},
author = {Owens, Alec and Mitrushchenkov, Alexander and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH)}},
journal = {MNRAS},
volume = {516},
pages = {3995-4002},
year = {2022},
doi = {10.1093/mnras/stac2462}
}
@article{22PaTeYu,
pdf = {./pdf/22PaTeYu.pdf},
author = {Pavlenko, Yakiv V and Tennyson, Jonathan and Yurchenko, Sergei N and Schmidt, Mirek R and Jones, Hugh R A and Lyubchik, Yuri and Mascare{\~{n}}o, Su\'{a}rez A},
title = {{AlH lines in the blue spectrum of Proxima Centauri}},
journal = {MNRAS},
volume = {516},
pages = {5655-5673},
year = {2022},
doi = {10.1093/mnras/stac2588}
}
@article{22TePaSt,
pdf = {./pdf/22TePaSt.pdf},
title = {{A coupled-channel deperturbation treatment of the X $^2\Sigma^+$ $\sim$ A $^2\Pi$ $\sim$ B $^2\Sigma^+$ complex of the CN radical towards spectroscopic accuracy}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {292},
pages = {108366},
year = {2022},
doi = {10.1016/j.jqsrt.2022.108366},
author = {V.A. Terashkevich and E.A. Pazyuk and A.V. Stolyarov and S.N. Yurchenko}
}
@article{22QuYuTeb,
pdf = {./pdf/22QuYuTeb.pdf},
author = {Qu,Qianwei and Yurchenko,Sergei N. and Tennyson,Jonathan },
title = {{A variational model for the hyperfine resolved spectrum of VO in its ground electronic state}},
journal = {J. Chem. Phys.},
volume = {157},
pages = {124305},
year = {2022},
doi = {10.1063/5.0105965}
}
@article{22BuYuTe,
pdf = {./pdf/22BuYuTe.pdf},
author = {Buldyreva, Jeanna and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{Simple semi-classical model of pressure-broadened infrared/microwave linewidths in the temperature range 200-3000 K}},
journal = {RAS Techniques and Instruments},
volume = {1},
pages = {43-47},
year = {2022},
doi = {10.1093/rasti/rzac004}
}
@article{22PaClYuCi,
pdf = {./pdf/22PaClYuCi.pdf},
title = {{Time-Resolved Fourier Transform Infrared Emission Spectroscopy of NH Radical in the X $^3\Sigma^-$ Ground State}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
pages = {108332},
volume = {291},
year = {2022},
doi = {10.1016/j.jqsrt.2022.108332},
author = {Adam Pastorek and Victoria H.J. Clark and Sergei N. Yurchenko and Svatopluk Civi\v{s}}
}
@article{22BoHaHo,
pdf = {./pdf/22BoHaHo.pdf},
title = {{Fine and hyperfine resolved empirical energy levels of VO}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {289},
pages = {108295},
year = {2022},
doi = {10.1016/j.jqsrt.2022.108295},
author = {Charles A. Bowesman and Hanieh Akbari and W.Scott. Hopkins and Sergei N. Yurchenko and Jonathan Tennyson}
}
@article{22YaYaZa,
pdf = {./pdf/22YaYaZa.pdf},
author = {Yachmenev,Andrey and Yang,Guang and Zak,Emil and Yurchenko,Sergei and K\"{u}pper,Jochen },
title = {{The nuclear-spin-forbidden rovibrational transitions of water from first principles}},
journal = {J. Chem. Phys.},
volume = {156},
pages = {204307},
year = {2022},
doi = {10.1063/5.0090771}
}
@article{22PaClYu,
pdf = {./pdf/22PaClYu.pdf},
title = {{New physical insights: Formamide discharge decomposition and the role of fragments in the formation of large biomolecules}},
journal = {Spectra Chimica Acta A},
volume = {278},
pages = {121322},
year = {2022},
doi = {10.1016/j.saa.2022.121322},
author = {Adam Pastorek and Victoria H.J. Clark and Sergei N. Yurchenko and Martin Ferus and Svatopluk Civi\v{s}}
}
@article{22AnChCh,
pdf = {./pdf/22AnChCh.pdf},
title = {{Cross-sections for heavy atmospheres: H$_2$O self-broadening}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {283},
pages = {108146},
year = {2022},
doi = {10.1016/j.jqsrt.2022.108146},
author = {Lara O. Anisman and Katy L. Chubb and Quentin Changeat and Billy Edwards and Sergei N. Yurchenko and Jonathan Tennyson and Giovanna Tinetti}
}
@article{22WrWaYu,
pdf = {./pdf/22WrWaYu.pdf},
author = {Wright, Sam O M and Waldmann, Ingo and Yurchenko, Sergei N},
title = {{Non-local thermal equilibrium spectra of atmospheric molecules for exoplanets}},
journal = {MNRAS},
volume = {512},
pages = {2911-2924},
year = {2022},
doi = {10.1093/mnras/stac654}
}
@article{22ZhZhOw,
pdf = {./pdf/22ZhZhOw.pdf},
author = {Zhang, Lina and Zhang, Shuang and Owens, Alec and Yurchenko, Sergei N. and Dral, Pavlo O.},
title = {{VIB5 database with accurate ab initio quantum chemical molecular potential energy surfaces}},
journal = {Scientific Data},
year = {2022},
volume = {9},
pages = {84},
abstract = {High-level ab initio quantum chemical (QC) molecular potential energy surfaces (PESs) are crucial for accurately simulating molecular rotation-vibration spectra. Machine learning (ML) can help alleviate the cost of constructing such PESs, but requires access to the original ab initio PES data, namely potential energies computed on high-density grids of nuclear geometries. In this work, we present a new structured PES database called VIB5, which contains high-quality ab initio data on 5 small polyatomic molecules of astrophysical significance (CH3Cl, CH4, SiH4, CH3F, and NaOH). The VIB5 database is based on previously used PESs, which, however, are either publicly unavailable or lacking key information to make them suitable for ML applications. The VIB5 database provides tens of thousands of grid points for each molecule with theoretical best estimates of potential energies along with their constituent energy correction terms and a data-extraction script. In addition, new complementary QC calculations of energies and energy gradients have been performed to provide a consistent database, which, e.g., can be used for gradient-based ML methods.},
doi = {10.1038/s41597-022-01185-w}
}
@article{22QuYuTea,
pdf = {./pdf/22QuYuTe.pdf},
author = {Qu, Qianwei and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{A Method for the Variational Calculation of Hyperfine-Resolved Rovibronic Spectra of Diatomic Molecules}},
journal = {J. Chem. Theory Comput.},
volume = {18},
pages = {1808-1820},
year = {2022},
doi = {10.1021/acs.jctc.1c01244}
}
@article{22GaViRe,
pdf = {./pdf/22GaViRe.pdf},
title = {{Partition sums for non-local thermodynamic equilibrium conditions for nine molecules of importance in planetary atmospheres}},
journal = {Icarus},
pages = {114947},
year = {2022},
volume = {378},
doi = {10.1016/j.icarus.2022.114947},
author = {Robert R. Gamache and Bastien Vispoel and Micha\"{e}l Rey and Vladimir Tyuterev and Alain Barbe and Andrei Nikitin and
Oleg L. Polyansky and Jonathan Tennyson and Sergei N. Yurchenko and Attila G. Cs\'{a}sz\'{a}r and Tibor Furtenbacher
and Valery I. Perevalov and Sergei A. Tashkun}
}
@article{22OwDoMc,
pdf = {./pdf/22OwDoMc.pdf},
author = {Owens, Alec and Dooley, Sophie and McLaughlin, Luke and Tan, Brandon and Zhang, Guanming and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - XLV. Rovibronic molecular line lists of calcium monohydride (CaH) and magnesium monohydride (MgH)}},
journal = {MNRAS},
year = {2022},
volume = {511},
pages = {5448-5461},
doi = {10.1093/mnras/stac371}
}
@article{22MiTaTe,
pdf = {./pdf/22MiTaTe.pdf},
author = {Mitev, G B and Taylor, S and Tennyson, Jonathan and Yurchenko, S N and Buchachenko, A A and Stolyarov, A V},
title = {{ExoMol molecular line lists - XLIII. Rovibronic transitions corresponding to the close-lying X $^2\Pi$ and A $^2\Sigma^+$ states of NaO}},
journal = {MNRAS},
volume = {511},
pages = {2349-2355},
year = {2022},
doi = {10.1093/mnras/stab3357}
}
@article{21TeYuxx,
pdf = {./pdf/21TeYuxx.pdf},
author = {Tennyson, Jonathan and Yurchenko, Sergey N.},
title = {{High Accuracy Molecular Line Lists for Studies of Exoplanets and Other Hot Atmospheres}},
journal = {Front. Astron. Space Sci.},
volume = {8},
pages = {218},
year = {2022},
doi = {10.3389/fspas.2021.795040}
}
@article{21SoYuYa,
pdf = {./pdf/21SoYuYa.pdf},
author = {Somogyi, W. and Yurchenko, S. N. and Yachmenev, A. },
title = {{Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H$_2$, CO, HF, and O$_2$ molecules}},
journal = {J. Chem. Phys.},
volume = {155},
number = {21},
pages = {214303},
year = {2021},
doi = {10.1063/5.0063256}
}
@article{22AnChEl,
pdf = {./pdf/21AnChEl.pdf},
title = {{Cross-sections for heavy atmospheres: H$_2$O continuum}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {278},
pages = {108013},
year = {2022},
doi = {10.1016/j.jqsrt.2021.108013},
author = {Lara O. Anisman and Katy L. Chubb and Jonathan Elsey and Ahmed Al-Refaie and Quentin Changeat and Sergei N. Yurchenko and Jonathan Tennyson and Giovanna Tinetti},
keywords = {Exoplanets, Atmospheres, Water vapor, Opacities, Continuum absorption, Super-Earths, Mini-Neptunes}
}
@article{21TeYu,
pdf = {./pdf/21TeYu.pdf},
author = {Tennyson, Jonathan and Yurchenko, Sergei N},
title = {{ExoMol at 10}},
journal = {Astronomy \& Geophysics},
volume = {62},
pages = {6.16-6.21},
year = {2021},
doi = {10.1093/astrogeo/atab102}
}
@article{21YuTeSy,
pdf = {./pdf/21YuTeSy.pdf},
author = {Yurchenko, Sergei N and Tennyson, Jonathan and Syme, Anna-Maree and Adam, Ahmad Y and Clark, Victoria H J and Cooper, Bridgette and Dobney, C Pria and Donnelly, Shaun T E and Gorman, Maire N and Lynas-Gray, Anthony E and Meltzer, Thomas and Owens, Alec and Qu, Qianwei and Semenov, Mikhail and Somogyi, Wilfrid and Upadhyay, Apoorva and Wright, Samuel and Trujillo, Juan C Zapata},
title = {{ExoMol line lists - XLIV. IR and UV line list for silicon monoxide ($^{28}$Si$^{16}$O)}},
journal = {MNRAS},
year = {2021},
doi = {10.1093/mnras/stab3267},
pages = {903-919},
volume = {510}
}
@article{21RiMaPe,
pdf = {./pdf/21RiMaPe.pdf},
doi = {10.3847/2041-8213/ac2f3a},
year = 2021,
volume = {921},
pages = {L28},
author = {Paul B. Rimmer and Liton Majumdar and Akshay Priyadarshi and Sam Wright and S. N. Yurchenko},
title = {{Detectable Abundance of Cyanoacetylene (HC$_3$N) Predicted on Reduced Nitrogen-rich Super-Earth Atmospheres}},
journal = {ApJL}
}
@article{21BoShYu,
pdf = {./pdf/21BoShYu.pdf},
author = {Bowesman, Charles A and Shuai, Meiyin and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{A high resolution line list for AlO}},
journal = {MNRAS},
volume = {508},
pages = {3181-3193},
year = {2021},
abstract = {{Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A Marvel (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22ÿ473 validated transitions are used to determine 6ÿ485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27Al16O; at the same time the accuracy of the line lists for the isotopically-substituted species 26Al16O, 27Al17O and 27Al18O are improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol database at http://www.exomol.com.}},
doi = {10.1093/mnras/stab2525}
}
@article{21GoRoHa,
pdf = {./pdf/21GoRoHa.pdf},
title = {{The HITRAN2020 molecular spectroscopic database}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
pages = {107949},
year = {2021},
volume = {277},
doi = {10.1016/j.jqsrt.2021.107949},
author = {I.E. Gordon and L.S. Rothman and R.J. Hargreaves and R. Hashemi and E.V. Karlovets and F.M. Skinner and E.K. Conway and C. Hill and R.V. Kochanov and Y. Tan and
P. Wcis{\l}o and A.A. Finenko and K. Nelson and P.F. Bernath and M. Birk and V. Boudon and A. Campargue and K.V. Chance and A. Coustenis and
B.J. Drouin and J.-M. Flaud and R.R. Gamache and J.T. Hodges and D. Jacquemart and E.J. Mlawer and A.V. Nikitin and V.I. Perevalov and
M. Rotger and J. Tennyson and G.C. Toon and H. Tran and V.G. Tyuterev and E.M. Adkins and A. Baker and A. Barbe and E. Can\'{e} and
A.G. Cs\'{a}sz\'{a}r and A. Dudaryonok and O. Egorov and A.J. Fleisher and H. Fleurbaey and A. Foltynowicz and T. Furtenbacher and
J.J. Harrison and J.-M. Hartmann and V.-M. Horneman and X. Huang and T. Karman and J. Karns and S. Kassi and I. Kleiner and
V. Kofman and F. Kwabia-Tchana and N.N. Lavrentieva and T.J. Lee and D.A. Long and A.A. Lukashevskaya and O.M. Lyulin and
V.Yu. Makhnev and W. Matt and S.T. Massie and M. Melosso and S.N. Mikhailenko and D. Mondelain and H.S.P. M\"{u}ller and
O.V. Naumenko and A. Perrin and O.L. Polyansky and E. Raddaoui and P.L. Raston and Z.D. Reed and M. Rey and C. Richard and
R. T\'{o}bi\'{a}s and I. Sadiek and D.W. Schwenke and E. Starikova and K. Sung and F. Tamassia and S.A. Tashkun and J. Vander Auwera and
I.A. Vasilenko and A.A. Vigasin and G.L. Villanueva and B. Vispoel and G. Wagner and A. Yachmenev and S.N. Yurchenko}
}
@article{21SeElYu,
pdf = {./pdf/21SeElYu.pdf},
author = {Semenov, Mikhail and El-Kork, Nayla and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{Rovibronic spectroscopy of PN from first principles}},
journal = {Phys. Chem. Chem. Phys.},
year = {2021},
volume = {23},
pages = {22057-22066},
doi = {10.1039/D1CP02537F}
}
@article{21KaGoRo,
pdf = {./pdf/21KaGoRo.pdf},
title = {{The update of the line positions and intensities in the line list of carbon dioxide for the HITRAN2020 spectroscopic database}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
pages = {107896},
year = {2021},
volume = {276},
doi = {10.1016/j.jqsrt.2021.107896},
author = {E.V. Karlovets and I.E. Gordon and L.S. Rothman and R. Hashemi and R.J. Hargreaves and G.C. Toon and A. Campargue and V.I. Perevalov and P. \v{C}erm\'{a}k and M. Birk and G. Wagner and J.T. Hodges and J. Tennyson and S.N. Yurchenko},
keywords = {Carbon dioxide, CO line lists, HITRAN, spectroscopic line parameters},
abstract = {This paper describes the updates of the line positions and intensities for the carbon dioxide transitions in the 2020 edition of the HITRAN spectroscopic database. The new line list for all 12 naturally abundant isotopologues of carbon dioxide replaces the previous one from the HITRAN2016 edition. This update is primarily motivated by several issues related to deficient HITRAN2016 line positions and intensities that have been identified from laboratory and atmospheric spectra. Critical validation tests for the spectroscopic data were carried out to find problems caused by inaccuracies in CO2 line parameters. New sources of data were selected for the bands that were deemed problematic in the HITRAN2016 edition. Extra care was taken to retain the consistency in the data sources within the bands. The comparisons with the existing theoretical and semi-empirical databases (including ExoMol, NASA Ames, and CDSD-296) and with available experimental works were carried out. The HITRAN2020 database has been extended by including additional CO2 bands above 8000 cm-1, and magnetic dipole lines of CO2 were introduced in HITRAN for the first time by including the nu2+nu3 band in the 3.3-æm region. Although the main topic of this article are line positions and intensities, for consistency a recent algorithm for the line-shape parameters proposed in Hashemi et al. JQSRT (2020) was reapplied (after minor revisions) to the line list.}
}
@article{21PeYuTe,
pdf = {./pdf/21PeYuTe.pdf},
author = {Pezzella, Marco and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{A method for calculating temperature-dependent photodissociation cross sections and rates}},
journal = {Phys. Chem. Chem. Phys.},
year = {2021},
volume = {23},
pages = {16390-16400},
doi = {10.1039/D1CP02162A},
url = {http://dx.doi.org/10.1039/D1CP02162A}
}
@article{21DeArSc,
pdf = {./pdf/21DeArSc.pdf},
title = {{The 2020 edition of the GEISA spectroscopic database}},
journal = {J. Mol. Spectrosc.},
pages = {111510},
year = {2021},
volume = {380},
doi = {10.1016/j.jms.2021.111510},
url = {https://www.sciencedirect.com/science/article/pii/S0022285221000928},
author = {T. Delahaye and R. Armante and N.A. Scott and N. Jacquinet-Husson and A. Ch\'{e}din and L. Cr\'{e}peau and C. Crevoisier
and V. Douet and A. Perrin and A. Barbe and V. Boudon and A. Campargue and L.H. Coudert and V. Ebert and J.-M. Flaud and R.R. Gamache and D. Jacquemart
and A. Jolly and F. {Kwabia Tchana} and A. Kyuberis and G. Li and O.M. Lyulin and L. Manceron and S. Mikhailenko and N. Moazzen-Ahmadi and H.S.P. M\"{u}ller
and O.V. Naumenko and A. Nikitin and V.I Perevalov and C. Richard and E. Starikova and S.A. Tashkun and Vl.G. Tyuterev and J. {Vander Auwera} and B. Vispoel and A. Yachmenev and S. Yurchenko},
keywords = {molecular spectroscopic database, line parameters, earth and planetary radiative transfer, atmospheric absorption, spectroscopic parameters evaluation}
}
@article{21OwClMi,
pdf = {./pdf/21OwClMi.pdf},
author = {Owens, Alec and Clark, Victoria H. J. and Mitrushchenkov, Alexander and Yurchenko, Sergei N. and Tennyson, Jonathan },
title = {{Theoretical rovibronic spectroscopy of the calcium monohydroxide radical (CaOH)}},
journal = {J. Chem. Phys.},
volume = {154},
number = {23},
pages = {234302},
year = {2021},
doi = {10.1063/5.0052958},
url = {https://doi.org/10.1063/5.0052958},
eprint = {https://doi.org/10.1063/5.0052958}
}
@article{21QuYuTe,
pdf = {./pdf/21QuYuTe.pdf},
author = {Qu, Qianwei and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol molecular line lists - XLII. Rovibronic molecular line list for the low-lying states of NO}},
journal = {MNRAS},
volume = {504},
pages = {5768-5777},
year = {2021},
doi = {10.1093/mnras/stab1154},
url = {https://doi.org/10.1093/mnras/stab1154}
}
@article{21YaCaYu,
pdf = {./pdf/21YaCaYu.pdf},
author = {Yachmenev, Andrey and Campargue, Alain and Yurchenko, Sergei N. and K\"{u}pper, Jochen and Tennyson, Jonathan },
title = {{Electric quadrupole transitions in carbon dioxide}},
journal = {J. Chem. Phys.},
volume = {154},
pages = {211104},
year = {2021},
doi = {10.1063/5.0053279},
url = {https://doi.org/10.1063/5.0053279}
}
@article{21ClYu,
pdf = {./pdf/21ClYu.pdf},
author = {Clark, Victoria H. J. and Yurchenko, Sergei N.},
title = {{Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH$_2$)}},
journal = {Phys. Chem. Chem. Phys.},
year = {2021},
volume = {23},
pages = {11990-12004},
doi = {10.1039/D1CP00839K},
url = {http://dx.doi.org/10.1039/D1CP00839K},
abstract = {This paper sets out a robust methodology for modelling spectra of polyatomic molecules produced in reactive or dissociative environments{,} with vibrational populations outside local thermal equilibrium (LTE). The methodology is based on accurate{,} extensive ro-vibrational line lists containing transitions with high vibrational excitations and relies on the detailed ro-vibrational assignments. The developed methodology is applied to model non-LTE IR and visible spectra of silylene (SiH2) produced in a decomposition of disilane (Si2H6){,} a reaction of technological importance. Two approaches for non-LTE vibrational populations of the product SiH2 are introduced: a simplistic 1D approach based on the Harmonic approximation and a full 3D model incorporating accurate vibrational wavefunctions of SiH2 computed variationally with the TROVE (Theoretical ROVibrational Energy) program. We show how their non-LTE spectral signatures can be used to trace different reaction channels of molecular dissociations.}
}
@article{21AfTeYu,
pdf = {./pdf/21AfTeYu.pdf},
title = {{An improved rovibrational linelist of formaldehyde, H$_2^{12}$C$^{16}$O}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {266},
pages = {107563},
year = {2021},
doi = {10.1016/j.jqsrt.2021.107563},
url = {https://www.sciencedirect.com/science/article/pii/S002240732100056X},
author = {Afaf R. Al-Derzi and Jonathan Tennyson and Sergei N. Yurchenko and Mattia Melosso and Ningjing Jiang and Cristina Puzzarini and Luca Dore and
Tibor Furtenbacher and Roland T\'{o}bi\'{a}s and Attila G. Cs\'{a}sz\'{a}r},
keywords = {Formaldehyde, Line list, Ro-vibrational energy, MARVEL analysis},
abstract = {Published high-resolution rotation-vibration transitions of H212C16O, the principal isotopologue of methanal, are analyzed using the MARVEL (Measured Active Rotation-Vibration Energy Levels) procedure. The literature results are augmented by new, high-accuracy measurements of pure rotational transitions within the ground, nu3, nu4, and nu6 vibrational states. Of the 16ÿ596 non-redundant transitions processed, which come from 43 sources including the present work, 16ÿ403 could be validated, providing 5029 empirical energy levels of H212C16O with statistically well-defined uncertainties. All the empirical rotational-vibrational energy levels determined are used to improve the accuracy of ExoMol's AYTY line list for hot formaldehyde. The complete list of collated experimental transitions, the empirical energy levels determined, as well as the extended and improved line list are provided as Supplementary Material.}
}
@article{21GaBrGa,
author = {Giacobbe, Paolo and Brogi, Matteo and Gandhi, Siddharth and Cubillos, Patricio E. and Bonomo, Aldo S. and Sozzetti, Alessandro and Fossati, Luca and Guilluy, Gloria and Carleo, Ilaria and Rainer, Monica and Harutyunyan, Avet and Borsa, Francesco and Pino, Lorenzo and Nascimbeni, Valerio and Benatti, Serena and Biazzo, Katia and Bignamini, Andrea and Chubb, Katy L. and Claudi, Riccardo and Cosentino, Rosario and Covino, Elvira and Damasso, Mario and Desidera, Silvano and Fiorenzano, Aldo F. M. and Ghedina, Adriano and Lanza, Antonino F. and Leto, Giuseppe and Maggio, Antonio and Malavolta, Luca and Maldonado, Jesus and Micela, Giuseppina and Molinari, Emilio and Pagano, Isabella and Pedani, Marco and Piotto, Giampaolo and Poretti, Ennio and Scandariato, Gaetano and Yurchenko, Sergei N. and Fantinel, Daniela and Galli, Alberto and Lodi, Marcello and Sanna, Nicoletta and Tozzi, Andrea},
title = {{Five carbon- and nitrogen-bearing species in a hot giant planet's atmosphere}},
journal = {Nature},
year = {2021},
volume = {592},
pages = {205--208},
abstract = {The atmospheres of gaseous giant exoplanets orbiting close to their parent stars (hot Jupiters) have been probed for nearly two decades1,2. They allow us to investigate the chemical and physical properties of planetary atmospheres under extreme irradiation conditions3. Previous observations of hot Jupiters as they transit in front of their host stars have revealed the frequent presence of water vapour4 and carbon monoxide5 in their atmospheres; this has been studied in terms of scaled solar composition6 under the usual assumption of chemical equilibrium. Both molecules as well as hydrogen cyanide were found in the atmosphere of HDÿ209458b5,7,8, a well studied hot Jupiter (with equilibrium temperature around 1,500 kelvin), whereas ammonia was tentatively detected there9 and subsequently refuted10. Here we report observations of HDÿ209458b that indicate the presence of water (H2O), carbon monoxide (CO), hydrogen cyanide (HCN), methane (CH4), ammonia (NH3) and acetylene (C2H2), with statistical significance of 5.3 to 9.9 standard deviations per molecule. Atmospheric models in radiative and chemical equilibrium that account for the detected species indicate a carbon-rich chemistry with a carbon-to-oxygen ratio close to or greater than 1, higher than the solar value (0.55). According to existing models relating the atmospheric chemistry to planet formation and migration scenarios3,11,12, this would suggest that HDÿ209458b formed far from its present location and subsequently migrated inwards11,13. Other hot Jupiters may also show a richer chemistry than has been previously found, which would bring into question the frequently made assumption that they have solar-like and oxygen-rich compositions.},
doi = {10.1038/s41586-021-03381-x},
url = {https://doi.org/10.1038/s41586-021-03381-x}
}
@article{21MeYuJe,
pdf = {./pdf/21MeYuJe.pdf},
author = {Mellor, Thomas M. and Yurchenko, Sergei N. and Jensen, Per},
title = {{Artificial Symmetries for Calculating Vibrational Energies of Linear Molecules}},
journal = {Symmetry},
volume = {13},
year = {2021},
pages = {548},
abstract = {Linear molecules usually represent a special case in rotational-vibrational calculations due to a singularity of the kinetic energy operator that arises from the rotation about the a (the principal axis of least moment of inertia, becoming the molecular axis at the linear equilibrium geometry) being undefined. Assuming the standard ro-vibrational basis functions, in the 3N-6 approach, of the form nu1,nu2,nu3l3;J,k,m, tackling the unique difficulties of linear molecules involves constraining the vibrational and rotational functions with k=l3, which are the projections, in units of , of the corresponding angular momenta onto the molecular axis. These basis functions are assigned to irreducible representations (irreps) of the C2v(M) molecular symmetry group. This, in turn, necessitates purpose-built codes that specifically deal with linear molecules. In the present work, we describe an alternative scheme and introduce an (artificial) group that ensures that the condition l3=k is automatically applied solely through symmetry group algebra. The advantage of such an approach is that the application of symmetry group algebra in ro-vibrational calculations is ubiquitous, and so this method can be used to enable ro-vibrational calculations of linear molecules in polyatomic codes with fairly minimal modifications. To this end, we construct a-formally infinite-artificial molecular symmetry group Dìh(AEM), which consists of one-dimensional (non-degenerate) irreducible representations and use it to classify vibrational and rotational basis functions according to l and k. This extension to non-rigorous, artificial symmetry groups is based on cyclic groups of prime-order. Opposite to the usual scenario, where the form of symmetry adapted basis sets is dictated by the symmetry group the molecule belongs to, here the symmetry group Dìh(AEM) is built to satisfy properties for the convenience of the basis set construction and matrix elements calculations. We believe that the idea of purpose-built artificial symmetry groups can be useful in other applications.},
doi = {10.3390/sym13040548}
}
@article{21QiCoYu,
pdf = {./pdf/21QiCoYu.pdf},
author = {Qu, Qianwei and Cooper, Bridgette and Yurchenko, Sergei N. and Tennyson, Jonathan },
title = {{A spectroscopic model for the low-lying electronic states of NO}},
journal = {J. Chem. Phys.},
volume = {154},
pages = {074112},
year = {2021},
doi = {10.1063/5.0038527},
url = {https://doi.org/10.1063/5.0038527}
}
@article{21FlGrMo,
pdf = {./pdf/21FlGrMo.pdf},
title = {{Electric-quadrupole and magnetic-dipole contributions to the $\nu_2$+$\nu_3$ band of carbon dioxide near 3.3 $\mu$m}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
pages = {107558},
year = {2021},
doi = {10.1016/j.jqsrt.2021.107558},
volume = {226},
url = {https://www.sciencedirect.com/science/article/pii/S0022407321000510},
author = {H\'{e}l\`{e}ne Fleurbaey and Roberto Grilli and Didier Mondelain and Samir Kassi and Andrey Yachmenev and Sergei N. Yurchenko and Alain Campargue},
keywords = {Carbon dioxide, CO, electric quadrupole, magnetic dipole, OFCEAS},
abstract = {The recent detections of electric-quadrupole (E2) transitions in water vapor and magnetic-dipole (M1) transitions in carbon dioxide have opened a new field in molecular spectroscopy. While in their present status, the spectroscopic databases provide only electric-dipole (E1) transitions for polyatomic molecules (H2O, CO2, N2O, CH4, O3), the possible impact of weak E2 and M1 bands to the modeling of the Earth and planetary atmospheres has to be addressed. This is especially important in the case of carbon dioxide for which E2 and M1 bands may be located in spectral windows of weak E1 absorption. In the present work, a high sensitivity absorption spectrum of CO2 was recorded by Optical-Feedback-Cavity Enhanced Absorption Spectroscopy (OFCEAS) in the 3.3 æm transparency window of carbon dioxide. The studied spectral interval corresponds to the region where M1 transitions of the nu2+nu3 band of carbon dioxide were recently identified in the spectrum of the Martian atmosphere. Here, both M1 and E2 transitions of the nu2+nu3 band were detected by OFCEAS. Using recent ab initio calculations of the E2 spectrum of 12C16O2, intensity measurements of five M1 lines and three E2 lines allow us to disentangle the M1 and E2 contributions. Indeed, E2 intensity values (on the order of a few 10-29 cm/molecule) are found in reasonable agreement with ab initio calculations while the intensity of the M1 lines (including an E2 contribution) agree very well with recent very long path measurements by Fourier Transform spectroscopy. We thus conclude that both E2 and M1 transitions should be systematically incorporated in the CO2 line list provided by spectroscopic databases.}
}
@article{21PaCiCl.CO,
pdf = {./pdf/21PaCiCl.pdf},
title = {{Time-resolved Fourier transform infrared emission spectroscopy of CO $\Delta v = 1$ and $\Delta v = 2$ extended bands in the ground $X$ $^1\Sigma^+$ state produced by formamide glow discharge}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {262},
pages = {107521},
year = {2021},
doi = {10.1016/j.jqsrt.2021.107521},
url = {http://www.sciencedirect.com/science/article/pii/S0022407321000145},
author = {Adam Pastorek and Svatopluk Civi\v{s} and Victoria H.J. Clark and Sergei N. Yurchenko and Martin Ferus},
keywords = {Spectroscopy, Carbon monoxide, Glow discharge, Time resolved, FTIR, Formamide},
abstract = {This paper presents an extension to our knowledge of Delta vÿ=ÿ1 and Delta vÿ=ÿ2 bands of carbon monoxide in the ground state, measured by Fourier transform infrared spectroscopy of glow discharge of formamide-nitrogen mixture. Lines in declared bands are measured up to vÿ=ÿ30 for Delta vÿ=ÿ1 and up to vÿ=ÿ24 for Delta vÿ=ÿ2 band, by use of both InSb and MCT detectors, which have not been measured in the laboratory before. Dunham parameters obtained by fitting our lines are presented as well as comparison to other authors. The paper also demonstrates the interesting impossibility of sufficient population of Delta vÿ=ÿ2 band of CO when only pure CO is used in the glow discharge, instead of formamide-based mixture. Additionally, we present a non-LTE model to describe the intensity pattern of the Delta vÿ=ÿ1 and the Delta vÿ=ÿ2 bands of 12C16O experimental spectra by simulating the corresponding non-LTE vibrational populations of CO.}
}
@article{21OwTeYu,
pdf = {./pdf/21OwTeYu.pdf},
author = {Owens, A and Tennyson, J and Yurchenko, S N},
title = {{ExoMol line lists - XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH}},
journal = {MNRAS},
volume = {502},
number = {1},
pages = {1128-1135},
year = {2021},
abstract = {{Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to Tÿ= 3500K ÿK are presented. The KOH OYT4 line list covers the 0 6000 ÿcm-1 (wavelengths \\> 1.67 Aÿm) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to JAÿ= 255. The NaOH OYT5 line list covers the 0 000 Aÿcm-1 (wavelengths \\> 1.11 Aÿm) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to J ÿ= 206. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.}},
doi = {10.1093/mnras/staa4041},
url = {https://doi.org/10.1093/mnras/staa4041}
}
@article{21GrMaKi,
pdf = {./pdf/21GrMaKi.pdf},
doi = {10.3847/1538-4365/abd773},
year = {2021},
volume = {253},
pages = {30},
author = {Simon L. Grimm and Matej Malik and Daniel Kitzmann and Andrea Guzm{\'{a}}n-Mesa and H. Jens Hoeijmakers and Chloe Fisher and Jo{\~{a}}o M. Mendon{\c{c}}a and Sergey N. Yurchenko and Jonathan Tennyson and Fabien Alesina and Nicolas Buchschacher and Julien Burnier and Damien Segransan and Robert L. Kurucz and Kevin Heng},
title = {{HELIOS-K 2.0 Opacity Calculator and Open-source Opacity Database for Exoplanetary Atmospheres}},
journal = {ApJS}
}
@inproceedings{20VoChVo,
pdf = {./pdf/20VoChVo.pdf},
author = {Yu. V. Voronina and T. Yu. Chesnokova and B. A. Voronin and S. N. Yurchenko},
title = {{Contribution of new water vapor absorption lines to the atmospheric transmission in the transparency window 8-12 $\mu$m}},
volume = {11560},
booktitle = {26th International Symposium on Atmospheric and Ocean Optics, Atmospheric Physics},
editor = {Gennadii G. Matvienko and Oleg A. Romanovskii},
organization = {International Society for Optics and Photonics},
publisher = {SPIE},
pages = {76 -- 83},
keywords = {water vapor, atmospheric transmission, absorption line parameters},
year = {2020},
doi = {10.1117/12.2575547},
url = {https://doi.org/10.1117/12.2575547}
}
@article{20PaYuMc,
pdf = {./pdf/20PaYuMc.pdf},
author = {{Pavlenko, Ya. V.} and {Yurchenko, Sergei N.} and {McKemmish, Laura K.} and {Tennyson, Jonathan}},
title = {{Analysis of the TiO isotopologues in stellar optical spectra}},
doi = {10.1051/0004-6361/202037863},
url = {https://doi.org/10.1051/0004-6361/202037863},
journal = {A\&A},
year = {2020},
volume = {642},
pages = {A77}
}
@article{20HoSePi,
pdf = {./pdf/20HoSePi.pdf},
author = {{Hoeijmakers}, H.~J. and {Seidel}, J.~V. and {Pino}, L. and
{Kitzmann}, D. and {Sindel}, J.~P. and {Ehrenreich}, D. and
{Oza}, A.~V. and {Bourrier}, V. and {Allart}, R. and {Gebek}, A. and
{Lovis}, C. and {Yurchenko}, S.~N. and {Astudillo-Defru}, N. and
{Bayliss}, D. and {Cegla}, H. and {Lavie}, B. and {Lendl}, M. and
{Melo}, C. and {Murgas}, F. and {Nascimbeni}, V. and {Pepe}, F. and
{S{\'e}gransan}, D. and {Udry}, S. and {Wyttenbach}, A. and {Heng}, K.},
title = {{Hot Exoplanet Atmospheres Resolved with Transit Spectroscopy (HEARTS). IV. A spectral inventory of atoms and molecules in the high-resolution transmission spectrum of WASP-121 b}},
journal = {A\&A},
keywords = {planets and satellites: gaseous planets, planets and satellites: atmospheres, techniques: spectroscopic, Astrophysics - Earth and Planetary Astrophysics},
year = {2020},
volume = {641},
pages = {A123},
doi = {10.1051/0004-6361/202038365}
}
@article{20ChRoYu,
pdf = {./pdf/20ChRoYu.pdf},
author = {K. L. Chubb and M. Rocchetto and S. N. Yurchenko and M. Min and I. Waldmann and J. K. Barstow and P. Molli\'{e}re and
A. F. Al-Refaie and M. Phillips and J. Tennyson},
title = {{The ExoMolOP Database: Cross-sections and $k$-tables for Molecules of Interest in High-Temperature Exoplanet Atmospheres}},
journal = {A\&A},
volume = {646},
doi = {10.1051/0004-6361/202038350},
pages = {A21},
year = {2020}
}
@article{20TeYuAl,
pdf = {./pdf/20TeYuAl.pdf},
title = {{The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {255},
pages = {107228},
year = {2020},
doi = {10.1016/j.jqsrt.2020.107228},
author = {Jonathan Tennyson and Sergei N. Yurchenko and Ahmed F. Al-Refaie and Victoria H.J. Clark and Katy L. Chubb and Eamon K. Conway and Akhil Dewan and Maire N. Gorman and Christian Hill and A.E. Lynas-Gray and Thomas Mellor and Laura K. McKemmish and Alec Owens and Oleg L. Polyansky and Mikhail Semenov and Wilfrid Somogyi and Giovanna Tinetti and Apoorva Upadhyay and Ingo Waldmann and Yixin Wang and Samuel Wright and Olga P. Yurchenko}
}
@article{20CoGoTe,
pdf = {./pdf/20CoGoTe.pdf},
author = {Conway, E. K. and Gordon, I. E. and Tennyson, J. and Polyansky, O. L. and Yurchenko, S. N. and Chance, K.},
title = {{A semi-empirical potential energy surface and line list for H$_{2}^{16}$O extending into the near-ultraviolet}},
journal = {Atmos. Chem. Phys.},
volume = {20},
year = {2020},
number = {16},
pages = {10015-10027},
url = {https://acp.copernicus.org/articles/20/10015/2020/},
doi = {10.5194/acp-20-10015-2020}
}
@article{20McSyBo,
pdf = {./pdf/20McSyBo.pdf},
author = {L. K. McKemmish and A. M. Syme and J. Borsovszky and S. N. Yurchenko and J Tennyson and T. Furtenbacher and A. G. Cs\'{a}sz\'{a}r},
title = {{An update to the MARVEL dataset and ExoMol line list for $^{12}$C$_2$}},
journal = {MNRAS},
volume = {497},
pages = {1081-1097},
year = {2020},
abstract = {{The spectrum of dicarbon (C2) is important in astrophysics and for spectroscopic studies of plasmas and flames. The C2 spectrum is characterized by many band systems with new ones still being actively identified; astronomical observations involve eight of these bands. Recently, Furtenbacher et al. presented a set of 5699 empirical energy levels for 12C2, distributed among 11 electronic states and 98 vibronic bands, derived from 42 experimental studies and obtained using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure.Here, we add data from 13 new sources and update data from 5 sources. Many of these data sources characterize high-lying electronic states, including the newly detected 3ÿ3Pig state. Older studies have been included following improvements in the MARVEL procedure that allow their uncertainties to be estimated. These older works in particular determine levels in the Cÿ1Pig state, the upper state of the insufficiently characterized Deslandres-d'Azambuja (Cÿ1Pig-Aÿ1Piu) band.The new compilation considers a total of 31323 transitions and derives 7047 empirical (marvel) energy levels spanning 20 electronic and 142 vibronic states. These new empirical energy levels are used here to update the 8states C2 ExoMol line list. This updated line list is highly suitable for high-resolution cross-correlation studies in astronomical spectroscopy of, for example, exoplanets, as 99.4ÿper cent of the transitions with intensities over 10-18 cm molecule-1 at 1000ÿK have frequencies determined by empirical energy levels.}},
doi = {10.1093/mnras/staa1954},
url = {https://doi.org/10.1093/mnras/staa1954}
}
@article{20GaBrYu,
pdf = {./pdf/20GaBrYu.pdf},
author = {Gandhi, Siddharth and Brogi, Matteo and Yurchenko, Sergei N and Tennyson, Jonathan and Coles, Phillip A and Webb, Rebecca K and Birkby, Jayne L and Guilluy, Gloria and Hawker, George A and Madhusudhan, Nikku and Bonomo, Aldo S and Sozzetti, Alessandro},
title = {{Molecular cross-sections for high-resolution spectroscopy of super-Earths, warm Neptunes, and hot Jupiters}},
journal = {MNRAS},
volume = {495},
pages = {224-237},
year = {2020},
abstract = {{High-resolution spectroscopy (HRS) has been used to detect a number of species in the atmospheres of hot Jupiters. Key to such detections is accurately and precisely modelled spectra for cross-correlation against the R ≳ 20 000 observations. There is a need for the latest generation of opacities which form the basis for high signal-to-noise detections using such spectra. In this study we present and make publicly available cross-sections for six molecular species, H2O, CO, HCN, CH4, NH3, and CO2 using the latest line lists most suitable for low- and high-resolution spectroscopy. We focus on the infrared (0.95–5 μm) and between 500 and 1500 K where these species have strong spectral signatures. We generate these cross-sections on a grid of pressures and temperatures typical for the photospheres of super-Earth, warm Neptunes, and hot Jupiters using the latest H2 and He pressure broadening. We highlight the most prominent infrared spectral features by modelling three representative exoplanets, GJ 1214 b, GJ 3470 b, and HD 189733 b, which encompass a wide range in temperature, mass, and radii. In addition, we verify the line lists for H2O, CO, and HCN with previous high-resolution observations of hot Jupiters. However, we are unable to detect CH4 with our new cross-sections from HRS observations of HD 102195 b. These high-accuracy opacities are critical for atmospheric detections with HRS and will be continually updated as new data become available.}},
doi = {10.1093/mnras/staa981},
url = {https://doi.org/10.1093/mnras/staa981}
}
@article{20DaTeYu,
pdf = {./pdf/20DaTeYu.pdf},
doi = {10.1088/1361-6455/ab87e9},
url = {https://doi.org/10.1088%2F1361-6455%2Fab87e9},
year = {2020},
pages = {135202},
volume = {53},
publisher = {{IOP} Publishing},
author = {Daniel Darby-Lewis and Jonathan Tennyson and Sergei N Yurchenko and Kerry Lawson},
title = {Vibrationally resolved electron impact electronic excitation of {BeH}},
journal = {J. Phys. B: At. Mol. Opt. Phys.},
abstract = {Beryllium is being adopted for plasma facing walls in fusion reactors. This has led to the observation of emissions from the A 2Pi state of beryllium hydride. Use of these emissions to monitor Be erosion requires electron impact excitation rates. Cross sections for electron impact vibrational excitation within the X 2Sigma+ state and vibrationally resolved electronic excitation to the A 2Pi state are reported for BeH, BeD and BeT. Electron collisions are studied at a range of internuclear separations using the UK molecular R-matrix (UKRmol+) codes. Electronic excitation is studied both within the Franck–Condon approximation and by explicit averaging of the T-matrix elements. It is found that (a) inclusion of the effect of higher partial waves using the Born approximation leads to significant increases in the cross sections and (b) the Franck–Condon approximation underestimates the importance of collisions for which the vibrational state changes during electronic excitation.}
}
@article{20BoCaCh,
pdf = {./pdf/20BoCaCh.pdf},
doi = {10.3847/1538-4357/ab8e2d},
url = {https://doi.org/10.3847%2F1538-4357%2Fab8e2d},
year = 2020,
volume = {895},
pages = {77},
author = {J{\'{e}}r{\'{e}}my Bourgalais and Nathalie Carrasco and Quentin Changeat and Olivia Venot and Lora Jovanovi{\'{c}} and Pascal Pernot and Jonathan Tennyson and Katy L. Chubb and Sergey N. Yurchenko and Giovanna Tinetti},
title = {Ions in the Thermosphere of Exoplanets: Observable Constraints Revealed by Innovative Laboratory Experiments},
journal = {ApJ},
abstract = {With the upcoming launch of space telescopes dedicated to the study of exoplanets, the Atmospheric Remote-Sensing Infrared Exoplanet Large-survey (ARIEL) and the James Webb Space Telescope (JWST), a new era is opening in exoplanetary atmospheric explorations. However, especially in relatively cold planets around later-type stars, photochemical hazes and clouds may mask the composition of the lower part of the atmosphere, making it difficult to detect any chemical species in the troposphere or understand whether there is a surface or not. This issue is particularly exacerbated if the goal is to study the habitability of said exoplanets and search for biosignatures. This work combines innovative laboratory experiments, chemical modeling, and simulated observations at ARIEL and JWST resolutions. We focus on the signatures of molecular ions that can be found in upper atmospheres above cloud decks. Our results suggest that along with H3O+ could be detected in the observational spectra of sub-Neptunes based on a realistic mixing ratio assumption. This new parametric set may help to distinguish super-Earths with a thin atmosphere from H2-dominated sub-Neptunes to address the critical question of whether a low-gravity planet around a low-mass active star is able to retain its volatile components. These ions may also constitute potential tracers to certain molecules of interest, such as H2O or O2, to probe the habitability of exoplanets. Their detection will be an enthralling challenge for the future JWST and ARIEL telescopes.}
}
@article{20OwCoTe,
pdf = {./pdf/20OwCoTe.pdf},
author = {Owens, A and Conway, E K and Tennyson, J and Yurchenko, S N},
title = {{ExoMol line lists - XXXVIII. High-temperature molecular line list of silicon dioxide (SiO$_2$)}},
journal = {MNRAS},
volume = {495},
pages = {1927-1933},
year = {2020},
abstract = {{Silicon dioxide (SiO2) is expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering its possible detection. Here, we present the first, comprehensive molecular line list for SiO2. The line list, named OYT3, covers the wavenumber range 0 – 6000 cm−1 (wavelengths λ \\> 1.67 μm) and is suitable for temperatures up to T = 3000 K. Almost 33 billion transitions involving 5.69 million rotation-vibration states with rotational excitation up to J = 255 have been computed using robust first-principles methodologies. The OYT3 line list is available from the ExoMol database at http://www.exomol.com.}},
doi = {10.1093/mnras/staa1287},
url = {https://doi.org/10.1093/mnras/staa1287},
eprint = {https://academic.oup.com/mnras/advance-article-pdf/doi/10.1093/mnras/staa1287/33213087/staa1287.pdf}
}
@article{20YiOwTe,
pdf = {./pdf/20YiOwTe.pdf},
doi = {10.3847/1538-4365/ab85cb},
url = {https://doi.org/10.3847%2F1538-4365%2Fab85cb},
year = {2020},
volume = {248},
pages = {9},
author = {Yixin Wang and Alec Owens and Jonathan Tennyson and Sergei N. Yurchenko},
title = {{MARVEL} Analysis of the Measured High-resolution Rovibronic Spectra of the Calcium Monohydroxide Radical ({CaOH})},
journal = {ApJS},
abstract = {The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, among other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states (, , , , and ) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labeling and measurement uncertainties. The data set covers rotational excitation up to J = 62.5 for molecular states below 29,000 cm-1. The analysis was performed using the Measured Active Rotational-Vibrational Energy Levels algorithm, which is a robust procedure based on the theory of spectroscopic networks. The data set provided will significantly aid future interstellar, circumstellar, and atmospheric detections of CaOH, as well as assist in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.}
}
@article{20CaSoSo,
pdf = {./pdf/20CaSoSo.pdf},
author = {Campargue, Alain and Solodov, Alexaander M and Solodov, Alexander A. and Yachmenev, Andrey and Yurchenko, Sergey N},
title = {{Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 $\mu$m}},
journal = {Phys. Chem. Chem. Phys.},
year = {2020},
volume = {22},
pages = {12476-12481},
doi = {10.1039/D0CP01667E},
url = {http://dx.doi.org/10.1039/D0CP01667E},
abstract = {Nowadays{,} the spectroscopic databases used for the modeling of the Earth and planetary atmospheres provide only electric-dipole transitions for polyatomic molecules (H2O{,} CO2{,} N2O{,} CH4{,} O3…). Very recently{,} electric-quadrupole transitions have been detected in the high sensitivity cavity ring down spectrum (CRDS) of water vapour near 1.3 µm [A. Campargue et al. Phys. Rev. Res.{,} 2020{,} 2{,} 023091 DOI:10.1103/PhysRevResearch.2.023091]. This discovery paved the way to systematic searches of quadrupole transitions in water vapor and other polyatomic molecules. In the present work{,} on the basis of high accuracy ab initio predictions{,} H216O quadrupole lines are detected for the first time in the 5.4 µm and 2.5 µm regions where they are predicted to have their largest intensities (up to 10-26 cm/molecule). A total of twelve quadrupole lines are identified in two high sensitivity Fourier transform spectra recorded with a 1064 m path length. Ten lines in the 4030 - 4150 cm-1 region are assigned to the n3 band while the lines near 1820 and 1926 cm-1 belong to the 2 band. The derived line intensities which are largely above the dipole intensity cut-off of the standard spectroscopic databases{,} agree nicely with the theoretical predictions. We thus conclude that the calculated line list of quadrupole transitions{,} validated by the present measurements{,} should be incorporated in the spectroscopic databases.}
}
@article{20FuCoTe,
pdf = {./pdf/20FuCoTe.pdf},
title = {{Empirical rovibrational energy levels of ammonia up to 7500 cm$^{-1}$}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {251},
pages = {107027},
year = {2020},
doi = {10.1016/j.jqsrt.2020.107027},
url = {http://www.sciencedirect.com/science/article/pii/S0022407320301898},
author = {Tibor Furtenbacher and Phillip A. Coles and Jonathan Tennyson and Sergei N. Yurchenko and Shanshan Yu and Brian Drouin and Roland T\'{o}bi\'{a}s and Attila G. Cs\'{a}sz\'{a}r}
}
@article{20YuTeMi,
pdf = {./pdf/20YuTeMi.pdf},
author = {Yurchenko, Sergei N. and Tennyson, Jonathan and Miller, Steve and Melnikov, Vladlen V. and O'Donoghue, James and Moore, Luke},
title = {{ExoMol line lists -- XL. Ro-vibrational molecular line list for Hydronium ion (H$_3$O$^+$)}},
journal = {MNRAS},
volume = {497},
pages = {2340-2351},
year = {2020},
abstract = {{A new line list for hydronium (H316O+) is computed. The line list is based on a new ab initio dipole moment surface (CCSD(T)/aug-cc-pVQZ) and a new empirical potential energy surface (PES). The empirical PES of H3O+ was obtained by refining an ab initio surface through a global fit to the experimentally determined rovibrational energies collected from the literature covering the ground, \\$\\nu \_1^\\{\\pm \\}\\$, \\$\\nu \_2^\\{\\pm \\}\\$, \\$2\\nu \_2^\\{\\pm \\}\\$, \\$\\nu \_3^\\{\\pm \\}\\$, and \\$\\nu \_4^\\{\\pm \\}\\$ vibrational states. The line list covers the wavenumber range up to 10 00ÿcm-1 (wavelengths \\$\\gt 1 \\, \\mu\\$m) and should be complete for temperatures up to Tÿ= 1500ÿK. This is the first comprehensive line list for H3O+ with extensive wavenumber coverage and accurate transitional probabilities. Prospects of detection of hydronium in spectra of Solar system giant planets as well as exoplanets are discussed. The eXeL line list is publicly available from the ExoMol and CDS data bases.}},
doi = {10.1093/mnras/staa2034},
url = {https://doi.org/10.1093/mnras/staa2034}
}
@article{20YuMeFr,
pdf = {./pdf/20YuMeFr.pdf},
author = {S. N. Yurchenko and Thomas M. Mellor and Richard S. Freedman and J. Tennyson},
title = {{ExoMol line lists -- XXXIX. Ro-vibrational molecular line list for CO$_2$}},
journal = {MNRAS},
volume = {496},
pages = {5282-5291},
year = {2020},
abstract = {{A new hot line list for the main isotopologue of CO2, 12C16O2 is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO2 in its ground electronic state, covering the wavenumber range 0–20 000 cm-1 (lambda \\> 0.5 um) with the upper and lower energy thresholds of 36 000 cm-1 and 16 000 cm-1, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the Ames-2 accurate empirical potential energy surface. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface using variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol databases.}},
doi = {10.1093/mnras/staa1874},
url = {https://doi.org/10.1093/mnras/staa1874}
}
@article{20YuMexx,
pdf = {./pdf/20YuMexx.pdf},
author = {Yurchenko,Sergei N. and Mellor,Thomas M. },
title = {{Treating linear molecules in calculations of rotation-vibration spectra}},
journal = {The Journal of Chemical Physics},
volume = {153},
pages = {154106},
year = {2020},
doi = {10.1063/5.0019546},
url = {https://doi.org/10.1063/5.0019546}
}
@article{20DaTeYu.BeH,
pdf = {./pdf/20CaKaYa.pdf},
author = {Daniel Darby-Lewis and Jonathan Tennyson and Sergei N Yurchenko and Kerry Lawson},
title = {{Vibrationally resolved electron impact electronic excitation of BeH}},
journal = {J. Phys. B: At. Mol. Opt. Phys.},
volume = {53},
pages = {135202},
doi = {10.1088/1361-6455/ab87e9},
year = {2020}
}
@article{20CaKaYa.H2O,
pdf = {./pdf/20CaKaYa.pdf},
title = {Observation of electric-quadrupole infrared transitions in water vapor},
author = {Campargue, Alain and Kassi, Samir and Yachmenev, Andrey and Kyuberis, Aleksandra A. and K\"upper, Jochen and Yurchenko, Sergei N.},
journal = {Phys. Rev. Research},
volume = {2},
pages = {023091},
year = {2020},
doi = {10.1103/PhysRevResearch.2.023091},
url = {https://link.aps.org/doi/10.1103/PhysRevResearch.2.023091}
}
@article{20WeBrGa,
pdf = {./pdf/20WeBrGa.pdf},
author = {Webb, Rebecca K and Brogi, Matteo and Gandhi, Siddharth and Line, Michael R and Birkby, Jayne L and Chubb, Katy L and Snellen, Ignas A G and Yurchenko, Sergey N},
title = {{A weak spectral signature of water vapour in the atmosphere of HD 179949 b at high spectral resolution in the L-band}},
journal = {MNRAS},
volume = {494},
pages = {108-119},
year = {2020},
abstract = {{High-resolution spectroscopy (\\$R\\, \\geqslant \\, 20\\, 000\\$) is currently the only known method to constrain the orbital solution and atmospheric properties of non-transiting hot Jupiters. It does so by resolving the spectral features of the planet into a forest of spectral lines and directly observing its Doppler shift while orbiting the host star. In this study, we analyse VLT/CRIRES (\\$R=100\\, 000\\$) L-band observations of the non-transiting giant planet HD 179949 b centred around 3.5 \\$\\{\\mu \\{m\\}\\}\\$. We observe a weak (3.0σ, or S/N = 4.8) spectral signature of H2O in absorption contained within the radial velocity of the planet at superior-conjunction, with a mild dependence on the choice of line list used for the modelling. Combining this data with previous observations in the K band, we measure a detection significance of 8.4 σ for an atmosphere that is most consistent with a shallow lapse-rate, solar C/O ratio, and with CO and H2O being the only major sources of opacity in this wavelength range. As the two sets of data were taken 3 yr apart, this points to the absence of strong radial-velocity anomalies due, e.g. to variability in atmospheric circulation. We measure a projected orbital velocity for the planet of KP = (145.2 ± 2.0) km s−1 (1σ) and improve the error bars on this parameter by ∼70 per cent. However, we only marginally tighten constraints on orbital inclination (\\$66.2^\\{+3.7\\}\_\\{-3.1\\}\\$ deg) and planet mass (\\$0.963^\\{+0.036\\}\_\\{-0.031\\}\\$ Jupiter masses), due to the dominant uncertainties of stellar mass and semimajor axis. Follow ups of radial-velocity planets are thus crucial to fully enable their accurate characterization via high-resolution spectroscopy.}},
doi = {10.1093/mnras/staa715},
url = {https://doi.org/10.1093/mnras/staa715}
}
@article{20ClOwTe,
pdf = {./pdf/20ClOwTe.pdf},
title = {{The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH$_2$)}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {246},
pages = {106929},
year = {2020},
doi = {https://doi.org/10.1016/j.jqsrt.2020.106929},
url = {http://www.sciencedirect.com/science/article/pii/S0022407320300170},
author = {Victoria H.J. Clark and Alec Owens and Jonathan Tennyson and Sergei N. Yurchenko},
keywords = {Molecular data, Line lists, Radiative transfer, Databases, ExoMol, Rotational clustering},
abstract = {A rotation-vibration line list for the electronic ground state (X˜1A1) of SiH2 is presented. The line list, named CATS, is suitable for temperatures up to 2000 K and covers the wavenumber range 0–10 000 cm-1 (wavelengths > 1.0 $\mu$m) for states with rotational excitation up to J=52. Over 310 million transitions between 593 804 energy levels have been computed variationally with a new empirically refined potential energy surface, determined by refining to 75 empirical term values with J<=5 and a newly computed high-level ab initio dipole moment surface. This is the first, comprehensive high-temperature line list to be reported for SiH2 and it is expected to aid the study of silylene in plasma physics, industrial processes and possible astronomical detection. Furthermore, we investigate the phenomenon of rotational energy level clustering in the spectrum of SiH2. The CATS line list is available from the ExoMol database (www.exomol.com) and the CDS database.}
}
@article{20ChTeYu,
pdf = {./pdf/20ChTeYu.pdf},
author = {Chubb, Katy L and Tennyson, Jonathan and Yurchenko, Sergey N},
title = {{ExoMol molecular line lists - XXXVII: spectra of acetylene}},
journal = {MNRAS},
volume = {493},
pages = {1531-1545},
year = {2020},
doi = {10.1093/mnras/staa229}
}
@article{20WaTeYu,
pdf = {./pdf/20WaTeYu.pdf},
author = {Wang, Yixin and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{Empirical Line Lists in the ExoMol Database}},
journal = {Atoms},
volume = {8},
year = {2020},
pages = {7},
url = {https://www.mdpi.com/2218-2004/8/1/7},
abstract = {The ExoMol database aims to provide comprehensive molecular line lists for exoplanetary and other hot atmospheres. The data are expanded by inclusion of empirically derived line lists taken from the literature for a series of diatomic molecules, namely CH, NH, OH, AlCl, AlF, OH + , CaF, MgF, KF, NaF, LiCl, LiF, MgH, TiH, CrH, FeH, C 2 , CP, CN, CaH, and triplet N 2 . Generally, these line lists are constructed from measured spectra using a combination of effective rotational Hamiltonian models for the line positions and ab initio (transition) dipole moments to provide intensities. This work results in the inclusion of 22 new molecules (36 new isotopologues) in the ExoMol database.},
doi = {10.3390/atoms8010007}
}
@article{20PeYuCh,
pdf = {./pdf/20PeYuCh.pdf},
author = {Peach, G. and Yurchenko, S. and Chubb, K. and Baraffe, I. and Phillips, M. and Tremblin, P.},
title = {{The resonance lines of sodium and potassium in brown dwarf spectra}},
journal = {Contributions of the Astronomical Observatory Skalnat\'e Pleso},
year = {2020},
volume = {50},
pages = {193-202},
doi = {10.31577/caosp.2020.50.1.193},
url = {https://doi.org/10.31577/caosp.2020.50.1.193}
}
@article{19PaYuTe,
pdf = {./pdf/19PaYuTe.pdf},
author = {{Pavlenko, Yakiv V.} and {Yurchenko, Sergei N.} and {Tennyson, Jonathan}},
title = {{Analysis of the first overtone bands of isotopologues of CO and SiO in stellar spectra}},
doi = {10.1051/0004-6361/201936811},
url = {https://doi.org/10.1051/0004-6361/201936811},
journal = {A\&A},
year = {2020},
volume = {633},
pages = {A52}
}
@article{19CoYuTe,
pdf = {./pdf/19CoYuTe.pdf},
author = {Coles, Phillip A and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol molecular line lists XXXV: a rotation-vibration line list for hot ammonia}},
journal = {MNRAS},
volume = {490},
pages = {4638-4647},
year = {2019},
doi = {10.1093/mnras/stz2778},
url = {https://doi.org/10.1093/mnras/stz2778}
}
@article{19TeYu,
pdf = {./pdf/19TeYu.pdf},
title = {The ExoMol project: An update},
volume = {15},
doi = {10.1017/S1743921319006343},
journal = {Proceedings of the International Astronomical Union},
publisher = {Cambridge University Press},
author = {Tennyson, Jonathan and Yurchenko, Sergei N.},
year = {2019},
pages = {287-296}
}
@article{19RiFeWa,
pdf = {./pdf/19RiFeWa.pdf},
doi = {10.3847/1538-4357/ab55e8},
url = {https://doi.org/10.3847/1538-4357/ab55e8},
year = 2019,
volume = {888},
pages = {21},
author = {P. B. Rimmer and M. Ferus and I. P. Waldmann and A. Kn{\'{\i}}{\v{z}}ek and D. Kalvaitis and O. Ivanek and P. Kubel{\'{\i}}k
and S. N. Yurchenko and T. Burian and J. Dost\'{a}l and L. Juha and R. Dud{\v{z}}{\'{a}}k
and M. Kr{\r{u}}s and J. Tennyson and S. Civi{\v{s}} and A. T. Archibald and A. Granville-Willett},
title = {{Identifiable Acetylene Features Predicted for Young Earth-like Exoplanets with Reducing Atmospheres Undergoing Heavy Bombardment}},
journal = {ApJ},
abstract = {The chemical environments of young planets are assumed to be largely influenced by the impacts of bodies lingering on unstable trajectories after the dissolution of the protoplanetary disk. We explore the chemical consequences of impacts within the context of reducing planetary atmospheres dominated by carbon monoxide, methane, and molecular nitrogen. A terawatt high-power laser was selected in order to simulate the airglow plasma and blast wave surrounding the impactor. The chemical results of these experiments are then applied to a theoretical atmospheric model. The impact simulation results in substantial volume mixing ratios within the reactor of 5% hydrogen cyanide (HCN), 8% acetylene (C2H2), 5% cyanoacetylene (HC3N), and 1% ammonia (NH3). These yields are combined with estimated impact rates for the early Earth to predict surface boundary conditions for an atmospheric model. We show that impacts might have served as sources of energy that would have led to steady-state surface quantities of 0.4% C2H2, 400 ppm HCN, and 40 ppm NH3. We provide simulated transit spectra for an Earth-like exoplanet with this reducing atmosphere during and shortly after eras of intense impacts. We predict that acetylene is as observable as other molecular features on exoplanets with reducing atmospheres that have recently gone through their own “heavy bombardments,” with prominent features at 3.05 and 10.5 um.}
}
@article{19SmSoYu,
pdf = {./pdf/19SmSoYu.pdf},
author = {Smirnov, Alexander N. and Solomonik, Victor G. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{Spectroscopy of YO from first principles}},
journal = {Phys. Chem. Chem. Phys.},
year = {2019},
volume = {21},
pages = {22794-22810},
doi = {10.1039/C9CP03208H},
url = {http://dx.doi.org/10.1039/C9CP03208H},
abstract = {We report an ab initio study on the spectroscopy of the open-shell diatomic molecule yttrium oxide{,} YO.
The study considers the six lowest doublet states{,} X2Σ+{,} A′2Δ{,} A2Π{,} B2Σ+{,} C2Π{,} D2Σ+{,}
and a few higher-lying quartet states using high levels of electronic structure theory and accurate nuclear motion calculations.
The coupled cluster singles{,} doubles{,} and perturbative triples{,} CCSD(T){,} and multireference configuration interaction
(MRCI) methods are employed in conjunction with a relativistic pseudopotential on the yttrium atom and a series of correlation-consistent
basis sets ranging in size from triple-ζ to quintuple-ζ quality. Core–valence correlation effects are taken into account and complete
basis set limit extrapolation is performed for CCSD(T). Spin–orbit coupling is included through the use of both MRCI state-interaction
with spin–orbit (SI-SO) approach and four-component relativistic equation-of-motion CCSD calculations. Using the ab initio data for bond
lengths ranging from 1.0 to 2.5 Å{,} we compute 6 potential energy{,} 12 spin–orbit{,} 8 electronic angular momentum{,} 6 electric
dipole moment and 12 transition dipole moment (4 parallel and 8 perpendicular) curves which provide a complete description of the spectroscopy
of the system of six lowest doublet states. The Duo nuclear motion program is used to solve the coupled nuclear motion Schrödinger equation
for these six electronic states. The spectra of 89Y16O simulated for different temperatures are compared with several available high resolution
experimental studies; good agreement is found once minor adjustments are made to the electronic excitation energies.}
}
@article{19TsWaTi,
pdf = {./pdf/19TsWaTi.pdf},
title = {{Water vapour in the atmosphere of the habitable-zone eight-Earth-mass planet K2-18 b}},
author = {Tsiaras, Angelos and Waldmann, Ingo P and Tinetti, Giovanna and Tennyson, Jonathan and Yurchenko, Sergey N},
journal = {Nature Astronomy},
pages = {1086-1091},
volume = {3},
year = {2019},
doi = {10.1038/s41550-019-0878-9},
publisher = {Nature Publishing Group}
}
@article{19GoYuTe,
pdf = {./pdf/19GoYuTe.pdf},
author = {Gorman, Maire N and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol molecular line lists XXXVI: X${}^2\Pi$-X${}^2\Pi$ and A${}^2\Sigma$-X${}^2\Pi$ transitions of SH}},
journal = {MNRAS},
volume = {490},
year = {2019},
pages = {1652-1665},
abstract = {{The GYT line list covering rotational, rovibrational and rovibronic transitions of the mercapto radical SH is presented. This work extends and replaces the SNaSH line list [Yurchenko et al., 2018, MNRAS, 478, 270] which covers the ground (electronic) X 2Πstate only. This extension is prompted by the tentative identification of the ultra-violet features of SH as being of importance in the transmission spectrum of the ultra-hot Jupiter exoplanet WASP-121b [Evans et al., 2018, AJ., 156, 283]. This GYT line list model is generated by fitting empirical potential energy, spin-orbit and electronic angular momenta functions to experimentally measured wavelengths within the X 2Πand A 2Σ+ states and to the A 2Σ+ – X 2Πband system using ab initio curves as a starting reference point. The fits are compatible with the quoted uncertainty of the experimental data used of ∼ 0.03 - 0.3 cm−1. The GYT line list covers wavelengths longer than 0.256 μm and includes 7686 rovibronic states and 572 145 transitions for 32SH. Line lists for the 33SH, 34SH, 36SH and 32SD isotopologues are generated including a consideration of non-Born-Oppenheimer effects for SD. The line lists are available from the CDS (http://cdsarc.u-strasbg.fr) and ExoMol (www.exomol.com) data bases.}},
doi = {10.1093/mnras/stz2517},
url = {https://doi.org/10.1093/mnras/stz2517}
}
@article{19OwYuxx,
pdf = {./pdf/19OwYuxx.pdf},
author = {Owens,Alec and Yurchenko,Sergei N. },
title = {{Theoretical rotation-vibration spectroscopy of cis- and trans-diphosphene (P$_2$H$_2$) and the deuterated species P$_2$HD}},
journal = {J. Chem. Phys.},
volume = {150},
number = {19},
year = {2019},
doi = {10.1063/1.5092767},
url = { https://doi.org/10.1063/1.5092767},
eprint = { https://doi.org/10.1063/1.5092767}
}
@article{19AdJeYa,
pdf = {./pdf/19AdJeYa.pdf},
title = {{Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations}},
journal = {J. Mol. Spectrosc.},
volume = {362},
pages = {77 - 83},
year = {2019},
doi = {https://doi.org/10.1016/j.jms.2019.06.005},
url = {http://www.sciencedirect.com/science/article/pii/S0022285219301006},
author = {Ahmad Y. Adam and Per Jensen and Andrey Yachmenev and Sergei N. Yurchenko},
keywords = {Raman spectra, Simulation, Variational calculations, Methyl radical, },
abstract = {We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH3) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH3 and employ the accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126�140 (2007); A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015)]. TROVE can be applied to arbitrary molecules of moderate size and we extend here its capabilities towards simulations of Raman spectra. The simulations for CH3 are found to be in a good agreement with the available experimental data.}
}
@article{19AdYaYu,
pdf = {./pdf/19AdYaYu.pdf},
author = {Adam, Ahmad Y. and Yachmenev, Andrey and Yurchenko, Sergei N. and Jensen, Per},
title = {{Variationally Computed IR Line List for the Methyl Radical CH$_3$}},
journal = {J. Phys. Chem. A},
volume = {123},
pages = {4755-4763},
year = {2019},
doi = {10.1021/acs.jpca.9b02919},
url = {https://doi.org/10.1021/acs.jpca.9b02919}
}
@article{19HaGoRo,
pdf = {./pdf/19HaGoRo.pdf},
title = {{Spectroscopic line parameters of NO, NO$_2$, and N$_2$O for the HITEMP database}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {232},
pages = {35-53},
year = {2019},
doi = {https://doi.org/10.1016/j.jqsrt.2019.04.040},
url = {http://www.sciencedirect.com/science/article/pii/S0022407319302171},
author = {Robert J. Hargreaves and Iouli E. Gordon and Laurence S. Rothman and Sergey A. Tashkun and Valery I. Perevalov and
Anastasiya A. Lukashevskaya and Sergey N. Yurchenko and Jonathan Tennyson and Holger S.P. M\"uller},
keywords = {High-temperature spectroscopy, NO, NO, NO, Line lists, HITEMP},
abstract = {This work describes the update of NO along with the incorporation of NO2 and N2O to the HITEMP database. Where appropriate, the HITRAN line lists for the same molecules have also been updated. This work brings the current number of molecules provided by HITEMP to seven. The initial line lists originating from ab initio and semi-empirical methods for each molecule have been carefully validated against available observations and, where necessary, adjustments have been made to match observations. We anticipate this work will be applied to a variety of high-temperature environments including astronomical applications, combustion monitoring, and non-local thermodynamic equilibrium conditions.}
}
@article{19LaTeYu,
pdf = {./pdf/19LaTeYu.pdf},
author = {Langleben, Jonathan and Tennyson, Jonathan and Yurchenko, Sergei N and Bernath, Peter},
title = {{ExoMol line list - XXXIV. A rovibrational line list for phosphinidene (PH) in its
$X\, {}^3\Sigma^-$ and $a\, {}^1\Delta$ electronic states}},
journal = {MNRAS},
volume = {488},
pages = {2332-2342},
year = {2019},
abstract = {{A rovibronic line list for the ground (X) and first excited (a) states of phosphinidene,
31PH, is computed. The line list is designed for studies of exoplanetary and cool stellar atmospheres with temperatures up to 4000 K.
A combination of empirical and ab initio data is used to produce the line list: potential energy curves (PECs) are fitted using experimental transition frequencies; these transitions are reproduced with a root mean square error of 0.01 cm−1. The nuclear Schrödinger equation is solved using these PECs plus Born–Oppenheimer and spin splitting correction terms. Line intensities and Einstein  A coefficients are computed using ab initio dipole moment curves for X–X and a–a transitions. The resulting LaTY line list, which contains 65 055 transitions for 2528 rovibronic states up to 24 500 cm −1 and J = 80, is used to simulate spectra in emission and absorption for a range of temperatures. The line list is made available in electronic form at the CDS and ExoMol data bases.}},
doi = {10.1093/mnras/stz1856},
url = {https://doi.org/10.1093/mnras/stz1856},
eprint = {http://oup.prod.sis.lan/mnras/article-pdf/488/2/2332/28973980/stz1856.pdf}
}
@article{19MaChYa,
pdf = {./pdf/19MaChYa.pdf},
author = {Barry P. Mant and Katy L. Chubb and Andrey Yachmenev and Jonathan Tennyson and Sergei N. Yurchenko},
title = {The infrared spectrum of {PF$_3$} and analysis of rotational energy clustering effect},
journal = {Mol. Phys.},
volume = {118},
pages = {e1581951},
year = {2019},
doi = {10.1080/00268976.2019.1581951}
}
@article{19LiYuTe,
pdf = {./pdf/19LiYuTe.pdf},
author = {Li, Heng Ying and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol line lists - XXXII. The rovibronic spectrum of MgO}},
journal = {MNRAS},
volume = {486},
pages = {2351-2365},
year = {2019},
doi = {10.1093/mnras/stz912}
}
@article{19CoYuKo,
pdf = {./pdf/19CoYuKo.pdf},
author = {Coles, Phillip A. and Yurchenko, Sergei N. and Kovacich, Richard P. and Hobby, James and Tennyson, Jonathan},
title = {{A variationally computed room temperature line list for AsH$_3$}},
journal = {Phys. Chem. Chem. Phys.},
year = {2019},
volume = {21},
pages = {3264-3277},
doi = {10.1039/C8CP07110A},
url = {http://dx.doi.org/10.1039/C8CP07110A}
}
@article{19McMaHo,
pdf = {./pdf/19McMaHo.pdf},
author = {McKemmish, Laura K and Masseron, Thomas and Hoeijmakers, H Jens and P\'{e}rez-Mesa, V\'{i}ctor and Grimm, Simon L and Yurchenko, Sergei N and Tennyson, Jonathan},
title = {{ExoMol molecular line lists - XXXIII. The spectrum of Titanium Oxide}},
journal = {MNRAS},
volume = {488},
pages = {2836-2854},
year = {2019},
abstract = {{Accurate line lists are crucial for correctly modelling a variety of astrophysical phenomena, including stellar photospheres and the atmospheres of extrasolar planets. This paper presents a new line database Toto for the main isotopologues of titanium oxide (TiO): \\$^\\{46\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$, \\$^\\{47\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$, \\$^\\{48\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$, \\$^\\{49\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$, and \\$^\\{50\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$. The \\$^\\{48\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$ line list contains transitions with wave-numbers up to 30 000 cm−1, i.e. longwards of 0.33 μm. The Toto line list includes all dipole-allowed transitions between 13 low-lying electronic states (X 3Δ, a1Δ, d 1Σ+, E 3Π, A 3Φ, B3Π, C 3Δ, b 1Π, c1Φ, f1Δ, e 1Σ+). Ab initio potential energy curves (PECs) are computed at the icMRCI level and combined with spin–orbit and other coupling curves. These PECs and couplings are iteratively refined to match known empirical energy levels. Accurate line intensities are generated using ab initio dipole moment curves. The Toto line lists are appropriate for temperatures below 5000 K and contain 30 million transitions for \\$^\\{48\\}\\text\\{Ti\\}^\\{16\\}\\text\\{O\\}\\$; it is made available in electronic form via the CDS data centre and via www.exomol.com. Tests of the line lists show greatly improved agreement with observed spectra for objects such as M-dwarfs GJ876 and GL581.}},
doi = {10.1093/mnras/stz1818},
url = {https://doi.org/10.1093/mnras/stz1818},
eprint = {http://oup.prod.sis.lan/mnras/article-pdf/488/2/2836/29008448/stz1818.pdf}
}
@article{19MeYuMa,
pdf = {./pdf/19MeYuMa.pdf},
author = {Mellor, Thomas M. and Yurchenko, Sergei N. and Mant, Barry P. and Jensen, Per},
title = {{Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H$_3$CCH$_3$}},
journal = {Symmetry},
volume = {11},
year = {2019},
pages = {862},
url = {https://www.mdpi.com/2073-8994/11/7/862},
abstract = {In the present work, we report a detailed description of the symmetry properties of the eight-atomic molecule ethane,
with the aim of facilitating the variational calculations of rotation-vibration spectra of ethane and related molecules.
Ethane consists of two methyl groups CH3 where the internal rotation (torsion) of one CH3 group relative to the other is
of large amplitude and involves tunnelling between multiple minima of the potential energy function.
The molecular symmetry group of ethane is the 36-element group G36, but the construction of symmetrised basis
functions is most conveniently done in terms of the 72-element extended molecular symmetry group G36(EM).
This group can subsequently be used in the construction of block-diagonal matrix representations of
the ro-vibrational Hamiltonian for ethane. The derived transformation matrices associated with G36(EM) have been
implemented in the variational nuclear motion program TROVE (Theoretical ROVibrational Energies).
TROVE variational calculations are used as a practical example of a G36(EM) symmetry adaptation for
large systems with a non-rigid, torsional degree of freedom. We present the derivation of irreducible
transformation matrices for all 36 (72) operations of G36(M) (G36(EM)) and also describe algorithms for
a numerical construction of these matrices based on a set of four (five) generators. The methodology
presented is illustrated on the construction of the symmetry-adapted representations both of the
potential energy function of ethane and of the rotation, torsion and vibration basis set functions.},
doi = {10.3390/sym11070862}
}
@article{18YuAlTe,
pdf = {./pdf/18YuAlTe.pdf},
author = {{Yurchenko}, Sergei N. and {Al-Refaie}, Ahmed F. and {Tennyson},
Jonathan},
title = {{ExoCross: a general program for generating spectra from molecular line
lists}},
journal = {A\&A},
keywords = {molecular data, stars: abundances, stars: atmospheres, line: profiles,
infrared: planetary systems, infrared: stars, Astrophysics -
Earth and Planetary Astrophysics, Astrophysics - Solar and
Stellar Astrophysics, Physics - Atmospheric and Oceanic Physics},
year = {2018},
volume = {614},
pages = {A131},
doi = {10.1051/0004-6361/201732531}
}
@article{18TsWaZi,
pdf = {./pdf/18TsWaZi.pdf},
author = {{Tsiaras}, A. and {Waldmann}, I.~P. and {Zingales}, T. and {Rocchetto},
M. and {Morello}, G. and {Damiano}, M. and {Karpouzas}, K. and
{Tinetti}, G. and {McKemmish}, L.~K. and {Tennyson}, J. and
{Yurchenko}, S.~N.},
title = {{A Population Study of Gaseous Exoplanets}},
journal = {ApJ},
keywords = {methods: data analysis, methods: statistical, planets and satellites:
atmospheres, Astrophysics - Earth and Planetary Astrophysics},
year = {2018},
volume = {155},
pages = {156},
doi = {10.3847/1538-3881/aaaf75}
}
@article{18ChYaTe,
pdf = {./pdf/18ChYaTe.pdf},
author = {{Chubb}, Katy L. and {Yachmenev}, Andrey and {Tennyson}, Jonathan and
{Yurchenko}, Sergei N.},
title = {{Treating linear molecule HCCH in calculations of rotation-vibration
spectra}},
journal = {J. Chem. Phys.},
year = {2018},
volume = {149},
pages = {014101},
doi = {10.1063/1.5031844}
}
@article{18DaTeLa,
pdf = {./pdf/18DaTeLa.pdf},
author = {Darby-Lewis, D. and Tennyson, J. and Lawson, K. D. and Yurchenko, S. N.
and Stamp, M. F. and Shaw, A. and Brezinsek, S. and JET Contributors},
title = {Synthetic spectra of {BeH}, {BeD} and {BeT} for emission modeling in JET
plasmas},
journal = {J. Phys. B: At. Mol. Opt. Phys.},
year = {2018},
volume = {51},
abstract = {A theoretical model for isotopologues of beryllium monohydride, BeH, BeD
and BeT, A (2)Pi to X (2)Sigma(+) visible and X (2)Sigma(+) to X
(2)Sigma(+) infrared rovibronic spectra is presented. The MARVEL
procedure is used to compute empirical rovibronic energy levels for BeH,
BeD and BeT, using experimental transition data for the X (2)Sigma(+), A
(2)Pi, and C (2)Sigma(+) states. The energy levels from these
calculations are then used in the program Duo to produce a potential
energy curve for the ground state, X (2)Sigma, and to fit an improved
potential energy curve for the first excited state, A (2)Pi, including a
spin-orbit coupling term, a A-doubling state to state (A-X states)
coupling term, and Born-Oppenheimer breakdown terms for both curves.
These, along with a previously computed ab initio dipole curve for the X
and A states are used to generate vibrational-rotational wavefunctions,
transition energies and A-values. From the transition energies and
Einstein coefficients, accurate assigned synthetic spectra for BeH and
its isotopologues are obtained at given rotational and vibrational
temperatures. The BeH spectrum is compared with a high resolution
hollow-cathode lamp spectrum and the BeD spectrum with high resolution
spectra from JET giving effective vibrational and rotational
temperatures. Full A-X and X-X line lists are given for BeH, BeD and BeT
and provided as supplementary data on the ExoMol website.},
doi = {10.1088/1361-6455/aad6d0}
}
@article{17ChJoFr,
pdf = {./pdf/17ChJoFr.pdf},
author = {Chubb, K. L and Joseph, M. and Franklin, J. and N. Choudhury and T. Furtenbacher and A. G. Cs\'asz\'ar and G. Gaspard and P. Oguoko and A. Kelly and S. N. Yurchenko and J. Tennyson and C. Sousa-Silva},
title = {{MARVEL analysis of the measured high-resolution spectra of acetylene}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2018},
keywords = {Astrophysics - Earth and Planetary Astrophysics, Astrophysics - Solar
and Stellar Astrophysics},
doi = {10.1016/j.jqsrt.2017.08.018},
pages = {42-55},
volume = {204}
}
@article{18ChNaKe,
pdf = {./pdf/18ChNaKe.pdf},
title = {{MARVEL analysis of the measured high-resolution rovibrational spectra of H$_2^{32}$S }},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {218},
pages = {178 - 186},
year = {2018},
doi = {https://doi.org/10.1016/j.jqsrt.2018.07.012},
url = {http://www.sciencedirect.com/science/article/pii/S0022407318302565},
author = {Katy L. Chubb and Olga Naumenko and Stefan Keely and Sebestiano Bartolotto
and Skye Macdonald and Mahmoud Mukhtar and Andrey Grachov and Joe White and Eden Coleman
and Anwen Liu and Alexander Z. Fazliev and Elena R. Polovtseva and Veli-Matti Horneman
and Alain Campargue and Tibor Furtenbacher and Attila G. Cs\'{a}sz\'{a}r and Sergei N. Yurchenko
and Jonathan Tennyson},
keywords = {Spectroscopy, Energy levels, Hydrogen sulfide}
}
@article{18CoOvPo,
pdf = {./pdf/18CoOvPo.pdf},
author = {P. A. Coles and R. I. Ovsyannikov and O. L. Polyansky and S. N. Yurchenko and J. Tennyson},
title = {Improved potential energy surface and spectral assignments for ammonia in the near-infrared region},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {219},
pages = {199-212},
doi = {10.1016/j.jqsrt.2018.07.022},
year = {2018}
}
@article{18RuFoJo,
pdf = {./pdf/18RuFoJo.pdf},
author = { L. Rutkowski and A. Foltynowicz and A. C. Johansson and A. Khodabakhsh and F. M. Schmidt and A. A. Kyuberis and N. F. Zobov and O. L. Polyansky, S. N. Yurchenko and J. Tennyson},
title = {{An experimental water line list at 1950 K in the 6250 -- 6670 cm$^{-1}$ region}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {205},
pages = {213-219},
year = {2018},
doi = {10.1016/j.jqsrt.2017.10.016}
}
@article{18ZoCoOv,
pdf = {./pdf/18ZoCoOv.pdf},
author = {Zobov, Nikolai F. and Coles, Phillip A. and Ovsyannikov, Roman I. and
Kyuberis, Aleksandra A. and Hargreaves, Robert J. and Bernath, Peter F.
and Tennyson, Jonathan and Yurchenko, Sergei N. and Polyansky, Oleg L.},
title = {Analysis of the red and green optical absorption spectrum of gas phase
ammonia},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2018},
volume = {209},
pages = {224-231},
abstract = {Room temperature NH3 absorption spectra recorded at the Kitt Peak
National Solar Observatory in 1980 are analyzed. The spectra cover two
regions in the visible: 15,200 - 15,700 cm(-1) and 17,950 - 18,250
cm(-1). These high overtone rotation-vibration spectra are analyzed
using both combination differences and variational line lists. Two
variational line lists were computed using the TROVE nuclear motion
program: one is based on an ab initio potential energy surface (PES)
while the other used a semi-empirical PES. Ab initio dipole moment
surfaces are used in both cases. 95 energy levels with J = 1 - 7 are
determined from analysis of the experimental spectrum in the 5v(NH)
(red) region and 46 for 6v(NH) (green) region. These levels span four
vibrational bands in each of the two regions, associated with stretching
overtones. (C) 2018 The Authors. Published by Elsevier Ltd.},
url = {https://doi.org/10.1016/j.jqsrt.2018.02.001},
doi = {10.1016/j.jqsrt.2018.02.001}
}
@article{18MaYaTe,
pdf = {./pdf/18MaYaTe.pdf},
author = {{Mant}, Barry P. and {Yachmenev}, Andrey and {Tennyson}, Jonathan and
{Yurchenko}, Sergei N.},
title = {{ExoMol} molecular line lists - {XXVII}. {Spectra} of {C$_2$H$_4$}},
journal = {MNRAS},
keywords = {molecular data, opacity, astronomical data bases: miscellaneous, planets
and satellites: atmospheres, stars: low-mass, Astrophysics -
Earth and Planetary Astrophysics, Astrophysics - Solar and
Stellar Astrophysics},
year = {2018},
volume = {478},
pages = {3220-3232},
doi = {10.1093/mnras/sty1239}
}
@article{18OwYaTh,
pdf = {./pdf/18OwYaTh.pdf},
author = {Owens, A. and Yachmenev, A. and Thiel, W. and Fateev, A. and Tennyson,
J. and Yurchenko, S. N.},
title = {{ExoMol} line lists - {XXIX}. {T}he rotation-vibration spectrum of methyl
chloride up to 1200 {K}},
journal = {MNRAS},
year = {2018},
volume = {479},
pages = {3002-3010},
abstract = {Comprehensive rotation-vibration line lists are presented for the two
main isotopologues of methyl chloride, (CH3)-C-12 Cl-35 and (CH3)-C-12
Cl-37. The line lists, OYT-35 and OYT-37, are suitable for temperatures
up to T = 1200 K and consider transitions with rotational excitation up
to J = 85 in the wavenumber range 0 - 6400 cm(-1) (wavelengths lambda >
1.56 mu m). Over 166 billion transitions among 10.2 million energy
levels have been calculated variationally for each line list using a new
empirically refined potential energy surface, determined by refining to
739 experimentally derived energy levels up to J = 5, and an established
ab initio dipole moment surface. The OYT line lists show excellent
agreement with newly measured high-temperature infrared absorption
cross-sections, reproducing both strong and weak intensity features
across the spectrum. The line lists are available from the ExoMol
database and the CDS database.},
doi = {10.1093/mnras/sty1542}
}
@article{18OwYuSp,
pdf = {./pdf/18OwYuSp.pdf},
author = {{Owens}, A. and {Yurchenko}, S.~N. and {{\v{S}}pirko}, V.},
title = {{Anomalous phosphine sensitivity coefficients as probes for a possible
variation of the proton-to-electron mass ratio}},
journal = {MNRAS},
keywords = {molecular data, cosmological parameters, infrared: ISM, submillimetre:
ISM},
year = {2018},
volume = {473},
pages = {4986-4992},
doi = {10.1093/mnras/stx2696}
}
@article{18PoKyZo,
pdf = {./pdf/18PoKyZo.pdf},
author = {{Polyansky}, Oleg L. and {Kyuberis}, Aleksandra A. and {Zobov}, Nikolai
F. and {Tennyson}, Jonathan and {Yurchenko}, Sergei N. and
{Lodi}, Lorenzo},
title = {{ExoMol molecular line lists XXX: {A} complete high-accuracy line list for
water}},
journal = {MNRAS},
keywords = {molecular data, opacity, planets and satellites: atmospheres, stars:
atmospheres, stars: low-mass, stars: brown dwarfs. astronomical
data bases: miscellaneous, Astrophysics - Earth and Planetary
Astrophysics, Astrophysics - Solar and Stellar Astrophysics,
Physics - Chemical Physics},
volume = {480},
year = {2018},
pages = {2597-2608},
doi = {10.1093/mnras/sty1877}
}
@article{18UpCoTe,
pdf = {./pdf/18UpCoTe.pdf},
author = {{Upadhyay}, Apoorva and {Conway}, Eamon K. and {Tennyson}, Jonathan and
{Yurchenko}, Sergei N.},
title = {{ExoMol line lists XXV: {A} hot line list for silicon sulphide, SiS}},
journal = {MNRAS},
keywords = {molecular data, opacity, astronomical data bases: miscellaneous, planets
and satellites: atmospheres, stars: low-mass, Astrophysics -
Solar and Stellar Astrophysics, Astrophysics - Earth and
Planetary Astrophysics, Astrophysics - Astrophysics of Galaxies},
year = {2018},
volume = {477},
pages = {1520-1527},
doi = {10.1093/mnras/sty998}
}
@article{18YuBoGo,
pdf = {./pdf/18YuBoGo.pdf},
author = {{Yurchenko}, Sergei N. and {Bond}, Wesley and {Gorman}, Maire N. and
{Lodi}, Lorenzo and {McKemmish}, Laura K. and {Nunn}, William
and {Shah}, Rohan and {Tennyson}, Jonathan},
title = {{ExoMol molecular line lists - XXVI: {S}pectra of SH and NS}},
journal = {MNRAS},
keywords = {molecular data, opacity, astronomical data bases: miscellaneous, planets
and satellites: atmospheres, stars: low-mass, Astrophysics -
Solar and Stellar Astrophysics, Astrophysics - Earth and
Planetary Astrophysics, Astrophysics - Astrophysics of Galaxies,
Physics - Chemical Physics},
year = {2018},
volume = {478},
pages = {270-282},
doi = {10.1093/mnras/sty939}
}
@article{17YuSiLo,
pdf = {./pdf/17YuSiLo.pdf},
author = {S. N. Yurchenko and Frances Sinden and Lorenzo Lodi and Christian Hill and Maire N. Gorman AND J. Tennyson},
title = {{ExoMol Molecular linelists -- XXIV: A new hot line list for silicon monohydride, SiH}},
journal = {MNRAS},
keywords = {molecular data, opacity, astronomical data bases: miscellaneous, planets
and satellites: atmospheres, stars: low-mass, Astrophysics -
Solar and Stellar Astrophysics, Astrophysics - Earth and
Planetary Astrophysics, Physics - Chemical Physics},
volume = {473},
pages = {5324-5333},
doi = {10.1093/mnras/stx2738},
year = {2018}
}
@article{18YuSzPy,
pdf = {./pdf/18YuSzPy.pdf},
author = {S. N. Yurchenko and Istvan Szabo and Elizaveta Pyatenko AND J. Tennyson},
title = {{ExoMol Molecular line lists XXXI: The spectrum of C$_2$}},
journal = {MNRAS},
volume = {480},
pages = {3397-3411},
doi = {10.1093/mnras/sty2050},
year = {2018}
}
@article{18YuWiLe,
pdf = {./pdf/18YuWiLe.pdf},
author = {{Yurchenko}, Sergei N. and {Williams}, Henry and {Leyland}, Paul C. and
{Lodi}, Lorenzo and {Tennyson}, Jonathan},
title = {{ExoMol} linelists {XXVIII}: {The} rovibronic spectrum of {AlH}},
journal = {MNRAS},
keywords = {molecular data, opacity, astronomical data bases: miscellaneous, planets
and satellites: atmospheres, stars: low-mass, Astrophysics -
Solar and Stellar Astrophysics, Astrophysics - Earth and
Planetary Astrophysics, Physics - Chemical Physics},
year = {2018},
volume = {479},
pages = {1401-1411},
doi = {10.1093/mnras/sty1524}
}
@article{19OwYaKu,
pdf = {./pdf/19OwYaKu.pdf},
title = {The rotation--vibration spectrum of methyl fluoride from first principles},
author = {Owens, Alec and Yachmenev, Andrey and K{\"u}pper, Jochen and Yurchenko, Sergei N and Thiel, Walter},
journal = {Phys. Chem. Chem. Phys.},
year = {2018},
volume = {21},
pages = {3496-3505},
publisher = {Royal Society of Chemistry},
doi = {10.1039/C8CP01721B},
url = {http://dx.doi.org/10.1039/C8CP01721B},
abstract = {Accurate ab initio calculations on the rotation�vibration spectrum of methyl fluoride (CH3F) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using high-level electronic structure methods. Notably{,} the PES was constructed from explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and considered additional energy corrections to account for core-valence electron correlation{,} higher-order coupled cluster terms beyond perturbative triples{,} scalar relativistic effects{,} and the diagonal Born�Oppenheimer correction. The PES and DMS are evaluated through robust variational nuclear motion computations of pure rotational and vibrational energy levels{,} the equilibrium geometry of CH3F{,} vibrational transition moments{,} absolute line intensities of the v6 band{,} and the rotation�vibration spectrum up to J = 40. The computed results show excellent agreement with a range of experimental sources{,} in particular the six fundamentals are reproduced with a root-mean-square error of 0.69 cm-1. This work represents the most accurate theoretical treatment of the rovibrational spectrum of CH3F}
}
@article{18OwYaYu,
pdf = {./pdf/18OwYaYu.pdf},
title = {Climbing the Rotational Ladder to Chirality},
author = {Owens, Alec and Yachmenev, Andrey and Yurchenko, Sergei N. and K\"upper, Jochen},
journal = {Phys. Rev. Lett.},
volume = {121},
pages = {193201},
numpages = {6},
year = {2018},
doi = {10.1103/PhysRevLett.121.193201},
url = {https://link.aps.org/doi/10.1103/PhysRevLett.121.193201}
}
@article{18TeYuxx,
pdf = {./pdf/18TeYuxx.pdf},
author = {{Tennyson}, Jonathan and {Yurchenko}, Sergei},
title = {{The ExoMol Atlas of Molecular Opacities}},
journal = {Atoms},
year = {2018},
volume = {6},
pages = {26},
doi = {10.3390/atoms6020026}
}
@article{18TiDrEc,
pdf = {./pdf/18TiDrEc.pdf},
author = {Tinetti, Giovanna
and Drossart, Pierre
and Eccleston, Paul
and Hartogh, Paul
and Heske, Astrid
and Leconte, J{\'e}r{\'e}my
and Micela, Giusi
and Ollivier, Marc
and Pilbratt, G{\"o}ran
and Puig, Ludovic
and Turrini, Diego
and Vandenbussche, Bart
and Wolkenberg, Paulina
and Beaulieu, Jean-Philippe
and Buchave, Lars A.
and Ferus, Martin
and Griffin, Matt
and Guedel, Manuel
and Justtanont, Kay
and Lagage, Pierre-Olivier
and Machado, Pedro
and Malaguti, Giuseppe
and Min, Michiel
and N{\o}rgaard-Nielsen, Hans Ulrik
and Rataj, Mirek
and Ray, Tom
and Ribas, Ignasi
and Swain, Mark
and Szabo, Robert
and Werner, Stephanie
and Barstow, Joanna
and Burleigh, Matt
and Cho, James
and du Foresto, Vincent Coud{\'e}
and Coustenis, Athena
and Decin, Leen
and Encrenaz, Therese
and Galand, Marina
and Gillon, Michael
and Helled, Ravit
and Morales, Juan Carlos
and Mu{\~{n}}oz, Antonio Garc{\'i}a
and Moneti, Andrea
and Pagano, Isabella
and Pascale, Enzo
and Piccioni, Giuseppe
and Pinfield, David
and Sarkar, Subhajit
and Selsis, Franck
and Tennyson, Jonathan
and Triaud, Amaury
and Venot, Olivia
and Waldmann, Ingo
and Waltham, David
and Wright, Gillian
and Amiaux, Jerome
and Augu{\`e}res, Jean-Louis
and Berth{\'e}, Michel
and Bezawada, Naidu
and Bishop, Georgia
and Bowles, Neil
and Coffey, Deirdre
and Colom{\'e}, Josep
and Crook, Martin
and Crouzet, Pierre-Elie
and Da Peppo, Vania
and Sanz, Isabel Escudero
and Focardi, Mauro
and Frericks, Martin
and Hunt, Tom
and Kohley, Ralf
and Middleton, Kevin
and Morgante, Gianluca
and Ottensamer, Roland
and Pace, Emanuele
and Pearson, Chris
and Stamper, Richard
and Symonds, Kate
and Rengel, Miriam
and Renotte, Etienne
and Ade, Peter
and Affer, Laura
and Alard, Christophe
and Allard, Nicole
and Altieri, Francesca
and Andr{\'e}, Yves
and Arena, Claudio
and Argyriou, Ioannis
and Aylward, Alan
and Baccani, Cristian
and Bakos, Gaspar
and Banaszkiewicz, Marek
and Barlow, Mike
and Batista, Virginie
and Bellucci, Giancarlo
and Benatti, Serena
and Bernardi, Pernelle
and B{\'e}zard, Bruno
and Blecka, Maria
and Bolmont, Emeline
and Bonfond, Bertrand
and Bonito, Rosaria
and Bonomo, Aldo S.
and Brucato, John Robert
and Brun, Allan Sacha
and Bryson, Ian
and Bujwan, Waldemar
and Casewell, Sarah
and Charnay, Bejamin
and Pestellini, Cesare Cecchi
and Chen, Guo
and Ciaravella, Angela
and Claudi, Riccardo
and Cl{\'e}dassou, Rodolphe
and Damasso, Mario
and Damiano, Mario
and Danielski, Camilla
and Deroo, Pieter
and Di Giorgio, Anna Maria
and Dominik, Carsten
and Doublier, Vanessa
and Doyle, Simon
and Doyon, Ren{\'e}
and Drummond, Benjamin
and Duong, Bastien
and Eales, Stephen
and Edwards, Billy
and Farina, Maria
and Flaccomio, Ettore
and Fletcher, Leigh
and Forget, Fran{\c{c}}ois
and Fossey, Steve
and Fr{\"a}nz, Markus
and Fujii, Yuka
and Garc{\'i}a-Piquer, {\'A}lvaro
and Gear, Walter
and Geoffray, Herv{\'e}
and G{\'e}rard, Jean Claude
and Gesa, Lluis
and Gomez, H.
and Graczyk, Rafa{\l}
and Griffith, Caitlin
and Grodent, Denis
and Guarcello, Mario Giuseppe
and Gustin, Jacques
and Hamano, Keiko
and Hargrave, Peter
and Hello, Yann
and Heng, Kevin
and Herrero, Enrique
and Hornstrup, Allan
and Hubert, Benoit
and Ida, Shigeru
and Ikoma, Masahiro
and Iro, Nicolas
and Irwin, Patrick
and Jarchow, Christopher
and Jaubert, Jean
and Jones, Hugh
and Julien, Queyrel
and Kameda, Shingo
and Kerschbaum, Franz
and Kervella, Pierre
and Koskinen, Tommi
and Krijger, Matthijs
and Krupp, Norbert
and Lafarga, Marina
and Landini, Federico
and Lellouch, Emanuel
and Leto, Giuseppe
and Luntzer, A.
and Rank-L{\"u}ftinger, Theresa
and Maggio, Antonio
and Maldonado, Jesus
and Maillard, Jean-Pierre
and Mall, Urs
and Marquette, Jean-Baptiste
and Mathis, Stephane
and Maxted, Pierre
and Matsuo, Taro
and Medvedev, Alexander
and Miguel, Yamila
and Minier, Vincent
and Morello, Giuseppe
and Mura, Alessandro
and Narita, Norio
and Nascimbeni, Valerio
and Nguyen Tong, N.
and Noce, Vladimiro
and Oliva, Fabrizio
and Palle, Enric
and Palmer, Paul
and Pancrazzi, Maurizio
and Papageorgiou, Andreas
and Parmentier, Vivien
and Perger, Manuel
and Petralia, Antonino
and Pezzuto, Stefano
and Pierrehumbert, Ray
and Pillitteri, Ignazio
and Piotto, Giampaolo
and Pisano, Giampaolo
and Prisinzano, Loredana
and Radioti, Aikaterini
and R{\'e}ess, Jean-Michel
and Rezac, Ladislav
and Rocchetto, Marco
and Rosich, Albert
and Sanna, Nicoletta
and Santerne, Alexandre
and Savini, Giorgio
and Scandariato, Gaetano
and Sicardy, Bruno
and Sierra, Carles
and Sindoni, Giuseppe
and Skup, Konrad
and Snellen, Ignas
and Sobiecki, Mateusz
and Soret, Lauriane
and Sozzetti, Alessandro
and Stiepen, A.
and Strugarek, Antoine
and Taylor, Jake
and Taylor, William
and Terenzi, Luca
and Tessenyi, Marcell
and Tsiaras, Angelos
and Tucker, C.
and Valencia, Diana
and Vasisht, Gautam
and Vazan, Allona
and Vilardell, Francesc
and Vinatier, Sabrine
and Viti, Serena
and Waters, Rens
and Wawer, Piotr
and Wawrzaszek, Anna
and Whitworth, Anthony
and Yung, Yuk L.
and Yurchenko, Sergey N.
and Osorio, Mar{\'i}a Rosa Zapatero
and Zellem, Robert
and Zingales, Tiziano
and Zwart, Frans},
title = {A chemical survey of exoplanets with {ARIEL}},
journal = {Experimental Astronomy},
year = {2018},
abstract = {Thousands of exoplanets have now been discovered with a huge range of masses, sizes and orbits: from rocky Earth-like planets to large gas giants grazing the surface of their host star. However, the essential nature of these exoplanets remains largely mysterious: there is no known, discernible pattern linking the presence, size, or orbital parameters of a planet to the nature of its parent star. We have little idea whether the chemistry of a planet is linked to its formation environment, or whether the type of host star drives the physics and chemistry of the planet's birth, and evolution. ARIEL was conceived to observe a large number ({\textasciitilde}1000) of transiting planets for statistical understanding, including gas giants, Neptunes, super-Earths and Earth-size planets around a range of host star types using transit spectroscopy in the 1.25--7.8�$\mu$m spectral range and multiple narrow-band photometry in the optical. ARIEL will focus on warm and hot planets to take advantage of their well-mixed atmospheres which should show minimal condensation and sequestration of high-Z materials compared to their colder Solar System siblings. Said warm and hot atmospheres are expected to be more representative of the planetary bulk composition. Observations of these warm/hot exoplanets, and in particular of their elemental composition (especially C, O, N, S, Si), will allow the understanding of the early stages of planetary and atmospheric formation during the nebular phase and the following few million years. ARIEL will thus provide a representative picture of the chemical nature of the exoplanets and relate this directly to the type and chemical environment of the host star. ARIEL is designed as a dedicated survey mission for combined-light spectroscopy, capable of observing a large and well-defined planet sample within its 4-year mission lifetime. Transit, eclipse and phase-curve spectroscopy methods, whereby the signal from the star and planet are differentiated using knowledge of the planetary ephemerides, allow us to measure atmospheric signals from the planet at levels of 10--100 part per million (ppm) relative to the star and, given the bright nature of targets, also allows more sophisticated techniques, such as eclipse mapping, to give a deeper insight into the nature of the atmosphere. These types of observations require a stable payload and satellite platform with broad, instantaneous wavelength coverage to detect many molecular species, probe the thermal structure, identify clouds and monitor the stellar activity. The wavelength range proposed covers all the expected major atmospheric gases from e.g. H2O, CO2, CH4 NH3, HCN, H2S through to the more exotic metallic compounds, such as TiO, VO, and condensed species. Simulations of ARIEL performance in conducting exoplanet surveys have been performed -- using conservative estimates of mission performance and a full model of all significant noise sources in the measurement -- using a list of potential ARIEL targets that incorporates the latest available exoplanet statistics. The conclusion at the end of the Phase A study, is that ARIEL -- in line with the stated mission objectives -- will be able to observe about 1000 exoplanets depending on the details of the adopted survey strategy, thus confirming the feasibility of the main science objectives.},
doi = {10.1007/s10686-018-9598-x},
pages = {135--209},
url = {https://doi.org/10.1007/s10686-018-9598-x}
}
@article{18IrBoBr,
pdf = {./pdf/18IrBoBr.pdf},
author = {Patrick G. J. Irwin and Neil Bowles and Ashwin S. Braude and Ryan Garland and Simon Calcutt and Phillip A. Coles and Sergei N. Yurchenko and Jonathan Tennyson},
title = {{Analysis of gaseous ammonia (NH$_3$) absorption in the visible spectrum of Jupiter - Update}},
journal = {Icarus},
volume = {321},
pages = {572-582},
doi = {10.1016/j.icarus.2018.12.008},
year = {2018}
}
@article{18ChJeYu,
pdf = {./pdf/18ChJeYu.pdf},
author = {Chubb, Katy L. and Jensen, Per and Yurchenko, Sergei N.},
title = {{Symmetry Adaptation of the Rotation-Vibration Theory for Linear
Molecules}},
journal = {Symmetry},
year = {2018},
volume = {10},
doi = {10.3390/sym10050137},
pages = {137}
}
@article{17YuAmTe,
pdf = {./pdf/17YuAmTe.pdf},
author = {S. N. Yurchenko and D. S. Amundsen AND J. Tennyson and I P Waldmann},
title = {{A hybrid line list for CH$_4$ and hot methane continuum}},
journal = {A\&A},
volume = {605},
pages = {A95},
year = {2017},
doi = {10.1051/0004-6361/201731026},
url = {https://doi.org/10.1051/0004-6361/201731026}
}
@article{17AlYuTe,
pdf = {./pdf/17AlYuTe.pdf},
author = {Al-Refaie, Ahmed F. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{GPU Accelerated INtensities MPI GAIN-MPI: A new method of computing
Einstein-A coefficients}},
journal = {Comput. Phys. Commun.},
year = {2017},
volume = {214},
pages = {216-224},
abstract = {Calculating dipole transition intensities or the related Einstein A
coefficients can dominate the computer usage for large line lists of
transitions such as those being computed to model radiative transport
through hot atmospheres. An algorithm for the efficient computation of
line strengths is presented based on the use of the half-linestrength.
This is implemented on GPUs that are shown to give up to a thousandfold
speed-up compared to calculations on conventional computers. This
algorithm is implemented in the program GAIN which was developed as part
of the TROVE nuclear motion program, but can be adapted for use by other
similar programs in a straightforward fashion.
Program summary
Program title: GAIN-MPI
Program Files doi: http://dx.doLorg/10.17632/4x75jsphc6.1
Licensing provisions: MIT licence.
Programming language: C++ 99, CUDA C and Fortran 95.
Nature of problem: Computation of linestrengths using GPU hardware
Solution method: Split the linestrength into smaller blocks and compute
them in the GPU in parallel
Restrictions: The current version is restricted to separable
rovibrational basis sets
Unusual features: Can be extended by user supplied concrete C++ classes
for the MPI version (C) 2017 Elsevier B.V. All rights reserved.},
doi = {10.1016/j.cpc.2017.01.013},
keywords = {Rotation-vibration spectra; Transition probabilities; Intensities}
}
@article{17TeYuxx,
pdf = {./pdf/17TeYuxx.pdf},
author = {Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {The {ExoMol} project: Software for computing large molecular line lists},
journal = {Intern. J. Quantum Chem.},
year = {2017},
volume = {117},
pages = {92-103},
abstract = {The use of variational nuclear motion programs to compute line lists of
transition frequencies and intensities is now a standard procedure. The
ExoMol project has used this technique to generate line lists for
studies of hot bodies such as the atmospheres of exoplanets and cool
stars. The resulting line list can be huge: many contain 10 billion or
more transitions. This software update considers changes made to our
programs during the course of the project to allow for such
calculations. This update considers three programs: Duo which computed
vibronic spectra for diatomics, DVR3D which computes rotation-vibration
spectra for triatomics, and TROVE which computes rotation-vibration
spectra for general polyatomic systems. Important updates in
functionality include the calculation of quasibound (resonance) states
and Lande g-factors by Duo and the calculation of resonance states by
DVR3D. Significant algorithmic improvements are reported for both DVR3D
and TROVE. All three programs are publically available from
ccpforge.cse.rl.ac.uk. Future developments are also considered.},
doi = {10.1002/qua.25190}
}
@article{17DrOwYu,
pdf = {./pdf/17DrOwYu.pdf},
author = {{Dral}, Pavlo O. and {Owens}, Alec and {Yurchenko}, Sergei N. and
{Thiel}, Walter},
title = {{Structure-based sampling and self-correcting machine learning for
accurate calculations of potential energy surfaces and
vibrational levels}},
journal = {J. Chem. Phys.},
year = 2017,
volume = {146},
pages = {244108},
doi = {10.1063/1.4989536}
}
@article{17YuYaOv,
pdf = {./pdf/16YuYaOv.pdf},
author = {Yurchenko, Sergei N. and Yachmenev, Andrey and Ovsyannikov, Roman I.},
title = {{Symmetry adapted ro-vibrational basis functions for variational nuclear motion: TROVE approach}},
journal = {J. Chem. Theory Comput.},
volume = {13},
pages = {4368-4381},
year = {2017},
doi = {10.1021/acs.jctc.7b00506},
url = {http://dx.doi.org/10.1021/acs.jctc.7b00506},
eprint = {http://dx.doi.org/10.1021/acs.jctc.7b00506},
abstract = { We present a general, numerically motivated approach to the construction of symmetry-adapted basis functions for solving ro-vibrational Schr�dinger equations. The approach is based on the property of the Hamiltonian operator to commute with the complete set of symmetry operators and, hence, to reflect the symmetry of the system. The symmetry-adapted ro-vibrational basis set is constructed numerically by solving a set of reduced vibrational eigenvalue problems. In order to assign the irreducible representations associated with these eigenfunctions, their symmetry properties are probed on a grid of molecular geometries with the corresponding symmetry operations. The transformation matrices are reconstructed by solving overdetermined systems of linear equations related to the transformation properties of the corresponding wave functions on the grid. Our method is implemented in the variational approach TROVE and has been successfully applied to many problems covering the most important molecular symmetry groups. Several examples are used to illustrate the procedure, which can be easily applied to different types of coordinates, basis sets, and molecular systems. }
}
@article{17BaYuTe,
pdf = {./pdf/17BaYuTe.pdf},
author = {Barton, Emma J. and Yurchenko, Sergei N. and Tennyson, Jonathan and
Clausen, Sonnik and Fateev, Alexander},
title = {{High-resolution absorption measurements of NH$_3$ at high temperatures:
2100-5500 cm$^{-1}$}},
journal = {J. Mol. Spectrosc.},
year = {2017},
volume = {189},
pages = {60-65},
abstract = {High-resolution absorption spectra of NH3 in the region 2100-5500 cm(-1)
at 1027 degrees C and approximately atmospheric pressure (1045 +/- 3
mbar) are measured. An NH3 concentration of 10\% in volume fraction is
used in the measurements. Spectra are recorded in a high-temperature
gas-flow cell using a Fourier Transform Infrared (FTIR) spectrometer at
a nominal resolution of 0.09 cm(-1). The spectra are analysed by
comparison to a variational line list, BYTe, and experimental energy
levels determined using the MARVEL procedure. 2308 lines have been
assigned to 45 different bands, of which 1755 and 15 have been assigned
or observed for the first time in this work. (C) 2016 Elsevier Ltd. All
rights reserved.},
doi = {10.1016/j.jqsrt.2016.11.009}
}
@article{17BaHiCz,
pdf = {./pdf/18BaHiCz.pdf},
author = {{Barton}, Emma J. and {Hill}, C. and {Czurylo}, M. and {Li}, H.~Y. and
{Hyslop}, A. and {Yurchenko}, Sergei N. and {Tennyson}, Jonathan},
title = {{The ExoMol pressure broadening diet: H$_2$ and He line-broadening parameters}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
keywords = {Pressure broadening, Atmospheres, Extrasolar planets, Composition},
year = {2017},
volume = {203},
pages = {490-495},
doi = {10.1016/j.jqsrt.2017.01.028}
}
@article{17BaHiYu,
pdf = {./pdf/17BaHiYu.pdf},
author = {Barton, Emma J. and Hill, C. and Yurchenko, Sergei N. and Tennyson,
Jonathan and Dudaryonok, Anna S. and Layrentieva, Nina N.},
title = {Pressure-dependent water absorption cross sections for exoplanets and
other atmospheres},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2017},
volume = {187},
pages = {453-460},
abstract = {Many atmospheres (cool stars, brown dwarfs, giant planets, extrasolar
planets) are predominately composed of molecular hydrogen and helium.
(H2O)-O-16 is one of the best measured molecules in extrasolar planetary
atmospheres to date and a major compound in the atmospheres of
brown-dwarfs and oxygen rich cool stars, yet the scope of experimental
and theoretical studies on the pressure broadening of water vapour lines
by collision with hydrogen and helium remains limited. Theoretical H-2-
and He-broadening parameters of water vapour lines (rotational quantum
number j up to 50) are obtained for temperatures in the range 300-2000
K. Two approaches for calculation of line widths were used: (i) the
averaged energy difference method and (ii) the empirical expression for
J'J{''}-dependence. Voigt profiles based on these widths and the BT2
line list are used to generate high resolution (Delta(v) over bar = 0.01
cm(-1)) pressure broadened cross sections for a fixed range of
temperatures and pressures between 300 and 2000 K and 0.001-10 bar. An
interpolation procedure which can be used to determine cross sections at
intermediate temperature and pressure is described. Pressure broadening
parameters and cross sections are presented in new ExoMol format. (C)
2016 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2016.10.024},
keywords = {Water; Cross sections; Pressure broadening; Atmospheres; Extrasolar
planets; BT2; Composition},
keywords-plus = {ROBERT-BONAMY FORMALISM; BROADENING PARAMETERS; MU-M; VAPOR TRANSITIONS;
HELIUM PRESSURE; CARBON-MONOXIDE; HALF-WIDTHS; BROWN DWARF; H2O LINES;
THEORETICAL CALCULATIONS}
}
@article{17BaPoYu,
pdf = {./pdf/17BaPoYu.pdf},
author = {{Barton}, Emma J. and {Polyansky}, Oleg L. and {Yurchenko}, Sergei. N.
and {Tennyson}, Jonathan and {Civi{\v{s}}}, S. and {Ferus}, M.
and {Hargreaves}, R. and {Ovsyannikov}, R.~I. and {Kyuberis},
A.~A. and {Zobov}, N.~F. and {B{\'e}guier}, S. and {Campargue},
A.},
title = {{Absorption spectra of ammonia near 1 {\ensuremath{\mu}}m}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
keywords = {Room temperature, Ammonia, Absorption intensities, FTIR spectroscopy,
Experimental energies, BYTe, Line assignments},
year = {2017},
volume = {203},
pages = {392-397},
doi = {10.1016/j.jqsrt.2017.03.042}
}
@article{17GaRoLo,
pdf = {./pdf/17GaRoLo.pdf},
author = {{Gamache}, Robert R. and {Roller}, Christopher and {Lopes}, Eldon and
{Gordon}, Iouli E. and {Rothman}, Laurence S. and {Polyansky},
Oleg L. and {Zobov}, Nikolai F. and {Kyuberis}, Aleksandra A.
and {Tennyson}, Jonathan and {Yurchenko}, Sergei N. and
{Cs{\'a}sz{\'a}r}, Attila G. and {Furtenbacher}, Tibor and
{Huang}, Xinchuan and {Schwenke}, David W. and {Lee}, Timothy J.
and {Drouin}, Brian J. and {Tashkun}, Sergei A. and {Perevalov},
Valery I. and {Kochanov}, Roman V.},
title = {{Total internal partition sums for 166 isotopologues of 51 molecules
important in planetary atmospheres: Application to HITRAN2016
and beyond}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {203},
pages = {70 - 87},
year = {2017},
doi = {10.1016/j.jqsrt.2017.03.045},
url = {http://www.sciencedirect.com/science/article/pii/S0022407317301516}
}
@article{17ArRiWa,
pdf = {./pdf/17ArRiWa.pdf},
author = {A. Ardaseva and P. B. Rimmer and I. Waldmann and M. Roccheto and S. N. Yurchenko and C. Helling and J. Tennyson},
title = {{Lightning Chemistry on Earth-like Exoplanets}},
journal = {MNRAS},
volume = {470},
doi = {10.1093/mnras/stx1012},
url = {https://doi.org/10.1093/mnras/stx1012},
pages = {187-196},
year = {2017}
}
@article{17MiAlZo,
pdf = {./pdf/17MiAlZo.pdf},
author = {I. I. Mizus and A. Alijah and N. F. Zobov and A. A. Kyuberis and S. N. Yurchenko and J. Tennyson and O. L. Polyansky },
title = {{ExoMol molecular line lists XX: {A} comprehensive line list for H$_3^+$}},
journal = {MNRAS},
volume = {468},
pages = {1717-1725},
doi = {10.1093/mnras/stx502},
year = {2017}
}
@article{17OwYaTh,
pdf = {./pdf/17OwYaTh.pdf},
author = {Owens, A. and Yachmenev, A. and Thiel, W. and Tennyson, J. and Yurchenko, S. N.},
title = {{ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K}},
journal = {MNRAS},
volume = {471},
number = {4},
pages = {5025-5032},
year = {2017},
doi = {10.1093/mnras/stx1952},
url = {http://dx.doi.org/10.1093/mnras/stx1952}
}
@article{17PoKyLo,
pdf = {./pdf/17PoKyLo.pdf},
author = {Polyansky, Oleg L. and Kyuberis, Aleksandra A. and Lodi, Lorenzo and Tennyson,
Jonathan and Yurchenko, Sergei N. and Ovsyannikov, Roman I. and Zobov, Nikolai F.},
title = {{ExoMol molecular line lists XIX: {H}igh accuracy computed line lists for H$_2^{17}$O and H$_2^{18}$ O} },
journal = {MNRAS},
doi = {10.1093/mnras/stw3125},
volume = {466},
pages = {1363-1371},
year = {2017}
}
@article{17PrJaLo,
pdf = {./pdf/17PrJaLo.pdf},
author = {Prajapat, Laxmi and Jagoda, Pawel and Lodi, Lorenzo and Gorman, Maire N. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{ExoMol molecular line lists - XXIII. Spectra of PO and PS}},
journal = {MNRAS},
volume = {472},
pages = {3648-3658},
year = {2017},
doi = {10.1093/mnras/stx2229},
url = {http://dx.doi.org/10.1093/mnras/stx2229}
}
@article{17WoYuBe,
pdf = {./pdf/17WoYuBe.pdf},
author = {Wong, Andy and Yurchenko, Sergei N. and Bernath, Peter and M\"{u}ller,
Holger S. P. and McConkey, Stephanie and Tennyson, Jonathan},
title = {{ExoMol} line list - {XXI}. {Nitric Oxide} {(NO)}},
journal = {MNRAS},
volume = {470},
pages = {882-897},
year = {2017},
doi = {10.1093/mnras/stx1211},
url = {http://dx.doi.org/10.1093/mnras/stx1211}
}
@article{17ScScYu,
pdf = {./pdf/17ScScYu.pdf},
author = {Schmiedt, Hanno and Schlemmer, Stephan and Yurchenko, Sergey N. and
Yachmenev, Andrey and Jensen, Per},
title = {A semi-classical approach to the calculation of highly excited
rotational energies for asymmetric-top molecules},
journal = {Phys. Chem. Chem. Phys.},
year = {2017},
volume = {19},
number = {3},
pages = {1847-1856},
abstract = {We report a new semi-classical method to compute highly excited
rotational energy levels of an asymmetric-top molecule. The method
forgoes the idea of a full quantum mechanical treatment of the
ro-vibrational motion of the molecule. Instead, it employs a
semi-classical Green's function approach to describe the rotational
motion, while retaining a quantum mechanical description of the
vibrations. Similar approaches have existed for some time, but the
method proposed here has two novel features. First, inspired by the path
integral method, periodic orbits in the phase space and tunneling paths
are naturally obtained by means of molecular symmetry analysis. Second,
the rigorous variational method is employed for the first time to
describe the molecular vibrations. In addition, we present a new robust
approach to generating rotational energy surfaces for vibrationally
excited states; this is done in a fully quantum-mechanical, variational
manner. The semi-classical approach of the present work is applied to
calculating the energies of very highly excited rotational states and it
reduces dramatically the computing time as well as the storage and
memory requirements when compared to the fullly quantum-mechanical
variational approach. Test calculations for excited states of SO2 yield
semi-classical energies in very good agreement with the available
experimental data and the results of fully quantum-mechanical
calculations.},
doi = {10.1039/c6cp05589c},
keywords-plus = {OPTICAL CENTRIFUGE; POLYATOMIC-MOLECULES; PROPAGATING WAVEPACKETS;
QUANTIZATION CONDITIONS; ROVIBRATIONAL ENERGIES; CLUSTER FORMATION;
PERIODIC-ORBITS; STATES; SF6; SYMMETRY}
}
@article{17YuTeBa,
pdf = {./pdf/17YuTeBa.pdf},
author = {S. N. Yurchenko and J. Tennyson and E. J. Barton},
title = {Molecular line shape parameters for exoplanetary atmospheric applications},
journal = {J. of Phys.: Conference Series},
volume = {810},
number = {1},
pages = {012010},
doi = {10.1088/1742-6596/810/1/012010},
url = {https://doi.org/10.1088/1742-6596/810/1/012010},
year = {2017},
abstract = {We describe the recent updates to the ExoMol database regarding the
molecular spectral line shapes. ExoMol provides comprehensive molecular line
lists with a special emphasis on the applications involving characterization of
hot atmospheres such as those found in exoplanets and cool stars. Among important
requirements of such applications are (i) the broadening parameters for hydrogen
and helium dominating atmospheres and (ii) very broad ranges of temperature and
pressures. The current status of the available line shape data in the literature,
demands from the exoplanetary community and their specific needs are discussed.}
}
@article{17TeYuxxi,
pdf = {./pdf/17TeYuxxi.pdf},
title = {{Laboratory spectra of hot molecules: Data needs for hot super-Earth exoplanets}},
journal = {Mol. Astrophys.},
volume = {8},
number1 = {Supplement C},
pages = {1 - 18},
year = {2017},
doi = {https://doi.org/10.1016/j.molap.2017.05.002},
url = {http://www.sciencedirect.com/science/article/pii/S240567581730012X},
author = {Jonathan Tennyson and Sergei N. Yurchenko},
keywords = {Super-Earth, Lava-planets, Absorption Intensities, FTIR spectroscopy, Line lists, Transit spectroscopy, Exoplanets},
abstract = {Abstract The majority of stars are now thought to support exoplanets. Many of those exoplanets discovered thus far are categorized as rocky objects with an atmosphere. Most of these objects are however hot due to their short orbital period. Models suggest that water is the dominant species in their atmospheres. The hot temperatures are expected to turn these atmospheres into a (high pressure) steam bath containing remains of melted rock. The spectroscopy of these hot rocky objects will be very different from that of cooler objects or hot gas giants. Molecules suggested to be important for the spectroscopy of these objects are reviewed together with the current status of the corresponding spectroscopic data. Perspectives of building a comprehensive database of linelist/cross sections applicable for atmospheric models of rocky super-Earths as part of the ExoMol project are discussed. The quantum-mechanical approaches used in linelist productions and their challenges are summarized.}
}
@article{17OwZaCh,
pdf = {./pdf/17OwZaCh.pdf},
author = {Owens, Alec and Zak, Emil J. and Chubb, Katy L. and Yurchenko, Sergei N.
and Tennyson, Jonathan and Yachmenev, Andrey},
title = {Simulating electric field interactions with polar molecules using
spectroscopic databases},
journal = {Sci Rep},
year = {2017},
volume = {7},
pages = {45068},
abstract = {Ro-vibrational Stark-associated phenomena of small polyatomic molecules
are modelled using extensive spectroscopic data generated as part of the
ExoMol project. The external field Hamiltonian is built from the
computed ro-vibrational line list of the molecule in question. The
Hamiltonian we propose is general and suitable for any polar molecule in
the presence of an electric field. By exploiting precomputed data, the
often prohibitively expensive computations associated with high accuracy
simulations of molecule-field interactions are avoided. Applications to
strong terahertz field-induced ro-vibrational dynamics of PH3 and NH3,
and spontaneous emission data for optoelectrical Sisyphus cooling of
H2CO and CH3Cl are discussed.},
doi = {10.1038/srep45068},
keywords-plus = {DEPENDENT HARTREE METHOD; COMPUTED LINE LIST; PROPAGATING WAVEPACKETS;
POLYATOMIC-MOLECULES; PHOSPHINE; SOFTWARE; DYNAMICS; AMMONIA; PULSES}
}
@article{16TsRoWa.exo,
pdf = {./pdf/16TsRoWa.pdf},
author = {A. Tsiaras and M. Rocchetto and I. P. Waldmann and O. Venot and R. Varley and G. Morello and M. Damiano and G. Tinetti and E. J.
Barton and S. N. Yurchenko and J. Tennyson},
title = {{Detection of an Atmosphere Around the Super-Earth 55 Cancri e}},
journal = {ApJ},
volume = {820},
pages = {99},
doi = {10.3847/0004-637X/820/2/99},
url = {https://doi.org/10.3847/0004-637X/820/2/99},
year = {2016},
abstract = {We report the analysis of two new spectroscopic observations in the near-infrared of the super-Earth 55 Cancri e, obtained with the WFC3 camera on board the Hubble Space Telescope . 55 Cancri e orbits so close to its parent star that temperatures much higher than 2000 K are expected on its surface. Given the brightness of 55 Cancri, the observations were obtained in scanning mode, adopting a very long scanning length and a very high scanning speed. We use our specialized pipeline to take into account systematics introduced by these observational parameters when coupled with the geometrical distortions of the instrument. We measure the transit depth per wavelength channel with an average relative uncertainty of 22 ppm per visit and find modulations that depart from a straight line model with a 6 sigma confidence level. These results suggest that 55 Cancri e is surrounded by an atmosphere, which is probably hydrogen-rich. Our fully Bayesian spectral retrieval code, ##IMG## [http://ej.iop.org/images/0004-637X/820/2/99/apj522878ieqn1.gif] {${ \mathcal T }$} -REx, has identified HCN to be the most likely molecular candidate able to explain the features at 1.42 and 1.54 um m. While additional spectroscopic observations in a broader wavelength range in the infrared will be needed to confirm the HCN detection, we discuss here the implications of such a result. Our chemical model, developed with combustion specialists, indicates that relatively high mixing ratios of HCN may be caused by a high C/O ratio. This result suggests this super-Earth is a carbon-rich environment even more exotic than previously thought.}
}
@article{16FuSzCs.C2,
pdf = {./pdf/16FuSzCs.pdf},
author = {Tibor Furtenbacher and Istv\'{a}n Szab\'{o} and Attila G. Cs\'{a}sz\'{a}r
and Peter F. Bernath and Sergei N. Yurchenko and Jonathan
Tennyson},
title = {{Experimental Energy Levels and Partition Function of the $^{12}$C$_2$ Molecule}},
journal = {ApJS},
volume = {224},
pages = {44},
url = {https://doi.org/10.3847/0067-0049/224/2/44},
doi = {10.3847/0067-0049/224/2/44},
year = {2016},
abstract = {The carbon dimer, the 12 C 2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12 C 2 , based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the ##IMG## [http://ej.iop.org/images/0067-0049/224/2/44/apjsaa2378ieqn1.gif] {${\rm{a}}{}^{3}{{\rm{\Pi }}}_{{\rm{u}}}$} state, corresponding to the J�=�2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1 . This well-determined energy difference should facilitate observations of singlet�triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin�orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12 C 2 up to 4000 K.}
}
@article{16YuLoTe.methods,
pdf = {./pdf/16YuLoTe.pdf},
title = {Duo: A general program for calculating spectra of diatomic molecules },
journal = {Comput. Phys. Commun.},
volume = {202},
pages = {262 - 275},
year = {2016},
doi = {http://dx.doi.org/10.1016/j.cpc.2015.12.021},
url = {http://www.sciencedirect.com/science/article/pii/S0010465516000023},
author = {Sergei N. Yurchenko and Lorenzo Lodi and Jonathan Tennyson and Andrey V. Stolyarov},
keywords = {Diatomics},
keywords = {Spectroscopy},
keywords = {One-dimensional Schr�dinger equation},
keywords = {Excited electronic states},
keywords = {Intramolecular perturbation},
keywords = {Coupled-channel radial equations},
keywords = {Transition probabilities},
keywords = {Intensities },
abstract = {Abstract Duo is a general, user-friendly program for computing rotational, rovibrational and rovibronic spectra of diatomic molecules. Duo solves the Schr�dinger equation for the motion of the nuclei not only for the simple case of uncoupled, isolated electronic states (typical for the ground state of closed-shell diatomics) but also for the general case of an arbitrary number and type of couplings between electronic states (typical for open-shell diatomics and excited states). Possible couplings include spin�orbit, angular momenta, spin-rotational and spin�spin. Corrections due to non-adiabatic effects can be accounted for by introducing the relevant couplings using so-called Born�Oppenheimer breakdown curves. Duo requires user-specified potential energy curves and, if relevant, dipole moment, coupling and correction curves. From these it computes energy levels, line positions and line intensities. Several analytic forms plus interpolation and extrapolation options are available for representation of the curves. Duo can refine potential energy and coupling curves to best reproduce reference data such as experimental energy levels or line positions. Duo is provided as a Fortran�2003 program and has been tested under a variety of operating systems. Program summary Program title:Duo Catalogue identifier: AEZJ_v1_0 rogram summary URL:http://cpc.cs.qub.ac.uk/summaries/AEZJ_v1_0.html Program obtainable from: \{CPC\} Program Library, Queen�s University, Belfast, N. Ireland Licensing provisions: Standard \{CPC\} licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 187443 No. of bytes in distributed program, including test data, etc.: 6968371 Distribution format: tar.gz Programming language: Fortran 2003. Computer: Any personal computer. Operating system: Linux, Windows, Mac OS. Has the code been vectorized or parallelized?: Parallelized RAM: Case dependent, typically < 10 \{MB\} Classification: 4.3, 4.9, 16.2, 16.3. Nature of problem: Solving the Schr�dinger equation for the nuclear motion of a diatomic molecule with an arbitrary number and type of couplings between electronic states. Solution method: Solution of the uncoupled problem first, then basis set truncation and solution of the coupled problem. A line list can be computed if a dipole moment function is provided. The potential energy and other curves can be empirically refined by fitting to experimental energies or frequencies, when provided. Restrictions: The current version is restricted to bound states of the system. Unusual features: User supplied curves for all objects (potential energies, spin�orbit and other couplings, dipole moment etc.) as analytic functions or on a grid is a program requirement. Running time: Case dependent. The test runs provided take seconds or a few minutes on a normal PC. }
}
@article{16OwYuYa1.CH4,
pdf = {./pdf/16OwYuYa1.pdf},
author = {Owens, Alec and Yurchenko, Sergei N. and Yachmenev, Andrey and Tennyson, Jonathan and Thiel, Walter},
title = {{A highly accurate ab initio potential energy surface for methane}},
journal = {J. Chem. Phys.},
year = {2016},
volume = {145},
pages = {104305},
url = {http://scitation.aip.org/content/aip/journal/jcp/145/10/10.1063/1.4962261},
doi = {http://dx.doi.org/10.1063/1.4962261}
}
@article{16SoTeYu.PH3,
pdf = {./pdf/16SoTeYu.pdf},
author = {Sousa-Silva, Clara and Tennyson, Jonathan and Yurchenko, Sergey N.},
title = {Communication: Tunnelling splitting in the phosphine molecule},
journal = {J. Chem. Phys.},
year = {2016},
volume = {145},
page = {091102},
doi = {10.1063/1.4962259}
}
@article{16BaYuTe.NH3,
pdf = {./pdf/16BaYuTe.pdf},
title = {{A near infrared line list for NH$_3$: Analysis of a Kitt Peak spectrum after 35 years }},
author = {Emma J. Barton and Sergei N. Yurchenko and Jonathan Tennyson and Serge B\'{e}guier and Alain Campargue},
journal = {J. Mol. Spectrosc.},
volume = {325},
pages = {7 - 12},
year = {2016},
doi = {http://dx.doi.org/10.1016/j.jms.2016.05.001},
url = {http://www.sciencedirect.com/science/article/pii/S0022285216300790},
keywords = {Room temperature},
abstract = {Abstract A Fourier Transform (FT) absorption spectrum of room temperature \{NH3\} in the region 7400�8640 cm-1 is analysed using a variational line list and ground state energies determined using the \{MARVEL\} procedure. The spectrum was measured by Dr. Catherine de Bergh in 1980 and is available from the Kitt Peak data center. The centers and intensities of 8468 ammonia lines were retrieved using a multiline fitting procedure. 2474 lines are assigned to 21 bands providing 1692 experimental energies in the range 7500�9200 cm-1. The spectrum was assigned by the joint use of the \{BYTe\} variational line list and combination differences. The assignments and experimental energies presented in this work are the first for ammonia in the region 7400�8640 cm-1, considerably extending the range of known vibrational-excited states. }
}
@article{16PoOvKy,
pdf = {./pdf/16PoOvKy.pdf},
author = {Polyansky, Oleg L. and Ovsyannikov, Roman I. and Kyuberis, Aleksandra A.
and Lodi, Lorenzo and Tennyson, Jonathan and Yachmenev, Andrey and
Yurchenko, Sergei N. and Zobov, Nikolai F.},
title = {Calculation of rotation-vibration energy levels of the ammonia molecule
based on an ab initio potential energy surface},
journal = {J. Mol. Spectrosc.},
year = {2016},
volume = {327},
pages = {21-30},
abstract = {An ab initio potential energy surface (PES) for gas-phase ammonia NH3
has been computed using the methodology pioneered for water (Polyansky
et al., 2013). Multireference configuration interaction calculations are
performed at about 50000 points using the aug-cc-pCVQZ and aug-cc-pCV5Z
basis sets and basis set extrapolation. Relativistic and adiabatic
surfaces are also computed. The points are fitted to a suitable
analytical form, producing the most accurate ab initio PES for this
molecule available. The rotation-vibration energy levels are computed
using nuclear motion program TROVE in both linearised and curvilinear
coordinates. Better convergence is obtained using curvilinear
coordinates. Our results are used to assign the visible spectrum of
(NH3)-N-14 recorded by Coy and Lehmann (1986). Rotation vibration energy
levels for the isotopologues NH2D, NHD2, ND3 and (NH3)-N-15 are also
given. An ab initio value for the dissociation energy Do of (NH3)-N-14
is also presented. (C) 2016 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2016.08.003},
keywords = {Ammonia; Global potential energy surface; Ab initio; Rovibrational
levels; Dissociation energy},
keywords-plus = {ELECTRONIC GROUND-STATE; CONFIGURATION-INTERACTION METHOD;
BORN-OPPENHEIMER APPROXIMATION; REFERENCE WAVE-FUNCTIONS;
COUPLED-CLUSTER THEORY; TEMPERATURE LINE LIST; GAUSSIAN-BASIS SETS; 7000
CM(-1); NH3; WATER}
}
@article{16SeYuTe,
pdf = {./pdf/16SeYuTe.pdf},
author = {Semenov, Mikhail and Yurchenko, Sergei. N. and Tennyson, Jonathan},
title = {Predicted Lande g-factors for open shell diatomic molecules},
journal = {J. Mol. Spectrosc.},
year = {2016},
volume = {330},
pages = {57-62},
abstract = {The program Duo (Yurchenko et al., 2016) provides direct solutions of
the nuclear motion Schrodinger equation for the (coupled) potential
energy curves of open shell diatomic molecules. Wavefunctions from Duo
are used to compute Lande g-factors valid for weak magnetic fields; the
results are compared with the idealized predictions of both Hund's case
(a) and Hund's case (b) coupling schemes. Test calculations are
performed for AlO, NO, CrH and C-2. The computed g(J')s both provide a
sensitive test of the underlying spectroscopic model used to represent
the system and an indication of whether states of the molecule are
well-represented by the either of the Hund's cases considered. The
computation of Lande g-factors is implemented as a standard option in
the latest release of Duo. (C) 2016 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2016.11.004},
keywords = {Diatomics; Zeeman; Lande factors; Magnetic field; Hund's cases; ExoMol},
keywords-plus = {LOW-LYING STATES; LINE LISTS; SUNSPOT SPECTRA; SPECTROSCOPY; NIH;
MONOHYDRIDE; PROGRAM; ALO}
}
@article{16TeYuAl.db,
pdf = {./pdf/16TeYuAl.pdf},
title = {{The ExoMol database: {M}olecular line lists for exoplanet and other hot atmospheres}},
author = {Jonathan Tennyson and Sergei N. Yurchenko and Ahmed F. Al-Refaie and Emma J. Barton
and Katy L. Chubb and Phillip A. Coles and S. Diamantopoulou and Maire N. Gorman
and Christian Hill and Aden Z. Lam and Lorenzo Lodi and Laura K. McKemmish and Yueqi Na and Alec Owens and
Oleg L. Polyansky and T Rivlin and Clara Sousa-Silva and Daniel S. Underwood and Andrey Yachmenev and Emil Zak},
abstract = {{The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is specified. This structure augments the provision of energy levels (and hence transition frequencies) and Einstein A coefficients with other key properties, including lifetimes of individual states, temperature-dependent cooling functions, Landé g-factors, partition functions, cross sections, k-coefficients and transition dipoles with phase relations. Particular attention is paid to the treatment of pressure broadening parameters. The new data structure includes a definition file which provides the necessary information for utilities accessing ExoMol through its application programming interface (API). Prospects for the inclusion of new species into the database are discussed.}},
journal = {J. Mol. Spectrosc.},
year = {2016},
volume = {327},
pages = {73-94},
doi = {10.1016/j.jms.2016.05.002}
}
@article{16TeLoMc,
pdf = {./pdf/16TeLoMc.pdf},
author = {Tennyson, Jonathan and Lodi, Lorenzo and McKemmish, Laura K. and
Yurchenko, Sergei N.},
title = {The ab initio calculation of spectra of open shell diatomic molecules},
journal = {J. Phys. B: At. Mol. Opt. Phys.},
year = {2016},
volume = {49},
abstract = {The spectra (rotational, rotation-vibrational or electronic) of diatomic
molecules due to transitions involving only closed-shell (1 S)
electronic states follow very regular, simple patterns and their
theoretical analysis is usually straightforward. On the other hand,
open-shell electronic states lead to more complicated spectral patterns
and, moreover, often appear as a manifold of closely lying electronic
states, leading to perturbed spectra of even greater complexity. This is
especially true when at least one of the atoms is a transition metal.
Traditionally these complex cases have been analysed using approaches
based on perturbation theory, with semi-empirical parameters determined
by fitting to spectral data. Recently the needs of two rather diverse
scientific areas have driven the demand for improved theoretical models
of open-shell diatomic systems based on an ab initio approach; these
areas are ultracold chemistry and the astrophysics of `cool' stars,
brown dwarfs and most recently extrasolar planets. However, the complex
electronic structure of these molecules combined with the accuracy
requirements of high-resolution spectroscopy render such an approach
particularly challenging. This review describes recent progress in
developing methods for directly solving the effective Schrodinger
equation for open-shell diatomic molecules, with a focus on molecules
containing a transtion metal. It considers four aspects of the problem:
(i) the electronic structure problem; (ii) non-perturbative treatments
of the curve couplings; (iii) the solution of the nuclear motion
Schrodinger equation; (iv) the generation of accurate electric dipole
transition intensities. Examples of applications are used to illustrate
these issues.},
doi = {10.1088/0953-4075/49/10/102001}
}
@article{16OwYuYa,
pdf = {./pdf/16OwYuYa.pdf},
author = {Owens, Alec and Yurchenko, Sergei N. and Yachmenev, Andrey and Tennyson,
Jonathan and Thiel, Walter},
title = {A global ab initio dipole moment surface for methyl chloride},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2016},
volume = {184},
pages = {100-110},
abstract = {A new dipole moment surface (DMS) for methyl chloride has been generated
at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the
DMS, a symmetry adapted analytic representation in terms of nine
vibrational coordinates has been developed and implemented. Variational
calculations of the infrared spectrum of CH3Cl show good agreement with
a range of experimental results. This includes vibrational transition
moments, absolute line intensities of the nu(1), nu(4), nu(5) and 3
nu(6) bands, and a rotation-vibration line list for both (CH3CI)-C-35
and (CH3Cl)-Cl-37 including states up to J=85 and vibrational band
origins up to 4400 cm(-1). Across the spectrum band shape and structure
are well reproduced and computed absolute line intensities are
comparable with highly accurate experimental measurements for certain
fundamental bands. We thus recommend the DMS for future use. (C) 2016
Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2016.06.037}
}
@article{16AlPoOv.HOOH,
pdf = {./pdf/16AlPoOv.pdf},
author = {Al-Refaie, Ahmed F. and Polyansky, Oleg L. and Ovsyannikov, Roman I. and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{ExoMol line lists - XV. A new hot line list for hydrogen peroxide}},
volume = {461},
pages = {1012-1022},
year = {2016},
doi = {10.1093/mnras/stw1295},
abstract = {A computed line list for hydrogen peroxide, H216O2, applicable to temperatures up to T = 1250 K is presented. A semi-empirical high-accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input trove to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J = 85. The resulting APTY line list is complete for wavenumbers below 6000 cm-1 (lambda < 1.67 umm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base and literature. Our rms with line positions from the literature is 0.152 cm-1 and our absolute intensities agree better than 10 per-cent. The full line list is available from the CDS data base as well as at www.exomol.com.},
journal = {MNRAS}
}
@article{16AzTeYu.H2S,
pdf = {./pdf/16AzTeYu.pdf},
author = {Azzam, Ala'a A. A. and Tennyson, Jonathan and Yurchenko, Sergei N. and Naumenko, Olga V.},
title = {{ExoMol molecular line lists - XVI. The rotation-vibration spectrum of hot H$_2$S}},
volume = {460},
number = {4},
pages = {4063-4074},
year = {2016},
doi = {10.1093/mnras/stw1133},
abstract = {This work presents the AYT2 line list: a comprehensive list of 115 million 1H232S vibration�rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The line list gives complete coverage up to 11 000 cm-1 (wavelengths longer than 0.91 um) for temperatures up to 2000 K. Room temperature spectra can be simulated up to 20 000 cm-1 (0.5 um) but the predictions at visible wavelengths are less reliable. AYT2 is made available in electronic form as supplementary data to this paper at www.exomol.com.},
url = {http://mnras.oxfordjournals.org/content/460/4/4063.abstract},
journal = {MNRAS}
}
@article{16McYuTe,
pdf = {./pdf/16McYuTe.pdf},
author = {McKemmish, Laura K. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{ExoMol line lists - XVIII. The high-temperature spectrum of VO}},
journal = {MNRAS},
year = {2016},
volume = {463},
pages = {771-793},
abstract = {An accurate line list, VOMYT, of spectroscopic transitions is presented
for hot VO. The 13 lowest electronic states are considered. Curves and
couplings are based on initial ab initio electronic structure
calculations and then tuned using available experimental data. Dipole
moment curves, used to obtain transition intensities, are computed using
high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or
minimal-state complete active space for dipole moments). This line list
contains over 277 million transitions between almost 640 000 energy
levels. It covers the wavelengths longer than 0.29 mu m and includes all
transitions from energy levels within the lowest nine electronic states
which have energies less than 20 000 cm(-1) to upper states within the
lowest 13 electronic states which have energies below 50 000 cm(-1). The
line lists give significantly increased absorption at infrared
wavelengths compared to currently available VO line lists. The full line
lists is made available in electronic form via the CDS database and at
http://www.exomol.com.},
doi = {10.1093/mnras/stw1969}
}
@article{16UnTeYu.SO2,
pdf = {./pdf/16UnTeYu.pdf},
author = {Underwood, Daniel S. and Tennyson, Jonathan and Yurchenko, Sergei N. and Huang, Xinchuan and Schwenke, David W. and Lee, Timothy J. and
Clausen, Sonnik and Fateev, Alexander},
title = {{ExoMol molecular line lists - XIV. The rotation-vibration spectrum of hot SO$_2$}},
volume = {459},
pages = {3890-3899},
year = {2016},
doi = {10.1093/mnras/stw849},
abstract = {Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion 32S16O2 vibration�rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The list gives complete coverage up to 8000 cm-1 (wavelengths longer than 1.25 um) for temperatures below 2000 K. Infrared absorption cross-sections are recorded at 300 and 500 C are used to validated the resulting ExoAmes line list. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.},
url = {http://mnras.oxfordjournals.org/content/459/4/3890.abstract},
eprint = {http://mnras.oxfordjournals.org/content/459/4/3890.full.pdf+html},
journal = {MNRAS}
}
@article{16UnYuTe,
pdf = {./pdf/16UnYuTe.pdf},
author = {Underwood, Daniel S. and Yurchenko, Sergei N. and Tennyson, Jonathan and
Al-Refaie, Ahmed F. and Clausen, Sonnik and Fateev, Alexander},
title = {{ExoMol molecular line lists - XVII. The rotation-vibration spectrum of
hot SO$_3$}},
journal = {MNRAS},
year = {2016},
volume = {462},
pages = {4300-4313},
abstract = {Sulphur trioxide (SO3) is a trace species in the atmospheres of the
Earth and Venus, as well as being an industrial product and an
environmental pollutant. A variational line list for (SO3)-S-32-O-16,
named UYT2, is presented containing 21 billion vibration-rotation
transitions. UYT2 can be used to model infrared spectra of SO3 at
wavelengths longwards of 2 mu m (nu < 5000 cm(-1)) for temperatures up
to 800 K. Infrared absorption cross-sections recorded at 300 and 500
degrees C are used to validate the UYT2 line list. The intensities in
UYT2 are scaled to match the measured cross-sections. The line list is
made available in electronic form as supplementary data to this article
and at www.exomol.com.},
doi = {10.1093/mnras/stw1828},
keywords = {molecular data; opacity; astronomical data bases: miscellaneous; planets
and satellites: atmospheres},
keywords-plus = {ABSORPTION CROSS-SECTIONS; SULFUR-TRIOXIDE; 2-NU(3) BANDS; ECKART FRAME;
FORCE-FIELD; (SO3)-S-32-O-16; CHEMISTRY; VENUS; INTENSITIES; RESOLUTION}
}
@article{16YuBlAs.CaO,
pdf = {./pdf/16YuBlAs.pdf},
author = {Yurchenko, Sergei N. and Blissett, Audra and Asari, Usama and Vasilios, Marcus and Hill, Christian and Tennyson, Jonathan},
title = {{ExoMol} molecular line lists - {XIII}. {T}he spectrum of {CaO}},
volume = {456},
pages = {4524-4532},
year = {2016},
doi = {10.1093/mnras/stv2858},
abstract = {An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states X 1 Sigma+, A 1Pi, A 1Sigma+, a 3Pi, and b 3Sigma+. The ro-vibronic energies and corresponding wavefunctions were obtained by solving the fully coupled Schr�dinger equation. Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (1) reassign the vibronic states for a large portion of the experimentally derived energies (van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255), (2) extended this list of energies to J = 61�118 and (3) suggest a new description of the resonances from the A 1Sigma+-X 1Sigma+ system. We used high level ab initio electric dipole moments reported previously (Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50) to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for 40Ca16O and is applicable for temperatures up to at least 5000 K. CaO has yet to be observed astronomically but its transitions are characterized by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at www.exomol.com.},
url = {http://mnras.oxfordjournals.org/content/456/4/4524.abstract},
eprint = {http://mnras.oxfordjournals.org/content/456/4/4524.full.pdf+html},
journal = {MNRAS}
}
@article{16McYuTe1.VO,
pdf = {./pdf/16McYuTe1.pdf},
author = {McKemmish, Laura K. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{Ab initio calculations to support accurate modelling of the rovibronic
spectroscopy calculations of vanadium monoxide (VO)}},
journal = {Mol. Phys.},
year = {2016},
volume = {114},
pages = {3232-3248},
abstract = {Accurate knowledge of the rovibronic near-infrared and visible spectra
of vanadium monoxide (VO) is very important for studies of cool stellar
and hot planetary atmospheres. Here, the required ab initio dipole
moment and spin-orbit coupling curves for VO are produced. This data
forms the basis of a new VO line list considering 13 different
electronic states and containing over 277 million transitions. Open
shell transition, metal diatomics are challenging species to model
through ab initio quantum mechanics due to the large number of low-lying
electronic states, significant spin-orbit coupling and strong static and
dynamic electron correlation. Multi-reference configuration interaction
methodologies using orbitals from a complete active space
self-consistent-field (CASSCF) calculation are the standard technique
for these systems. We use different state-specific or minimal-state
CASSCF orbitals for each electronic state to maximise the calculation
accuracy. The off-diagonal dipole moment controls the intensity of
electronic transitions. We test finite-field off-diagonal dipole
moments, but found that (1) the accuracy of the excitation energies were
not sufficient to allow accurate dipole moments to be evaluated and (2)
computer time requirements for perpendicular transitions were
prohibitive. The best off-diagonal dipole moments are calculated using
wavefunctions with different CASSCF orbitals.},
doi = {10.1080/00268976.2016.1225994},
keywords = {Ab initio; spectroscopy; MRCI; transition metal diatomic; VO},
keywords-plus = {LOW-LYING STATES; DISSOCIATION POTENTIAL CURVES; MATRIX
RENORMALIZATION-GROUP; TRANSITION-METAL HYDRIDES;
CONFIGURATION-INTERACTION CALCULATIONS; ELECTRONIC-STRUCTURE;
EMISSION-SPECTROSCOPY; OSCILLATOR-STRENGTHS; ROTATIONAL STRUCTURE;
DYNAMIC CORRELATION}
}
@article{16OwYuTh.NH3,
pdf = {./pdf/16OwYuTh.pdf},
author = {Owens, A. and Yurchenko, S. N. and Thiel, W. and Spirko, V.},
title = {Enhanced sensitivity to a possible variation of the proton-to-electron
mass ratio in ammonia},
journal = {Phys. Rev. A},
year = {2016},
volume = {93},
abstract = {Numerous accidental near degeneracies exist between the 2.2 and.4
rotation-vibration energy levels of ammonia. Transitions between these
two states possess significantly enhanced sensitivity to a possible
variation of the proton-to-electron mass ratio mu. Using a robust
variational approach to determine the mass sensitivity of the energy
levels along with accurate experimental values for the energies,
sensitivity coefficients have been calculated for over 350 microwave,
submillimeter, and far-infrared transitions up to J = 15 for (NH3)-N-14.
The sensitivities are the largest found in ammonia to date. One
particular transition, although extremely weak, has a sensitivity of T =
-16 738 and illustrates the huge enhancement that can occur between
close-lying energy levels. More promising however are a set of
previously measured transitions with T = -32 to 28. Given the
astrophysical importance of ammonia, the sensitivities presented here
confirm that (NH3)-N-14 can be used exclusively to constrain a spatial
or temporal variation of mu. Thus certain systematic errors which affect
the ammonia method can be eliminated. For all transitions analyzed we
provide frequency data and Einstein A coefficients to guide future
laboratory and astronomical observations.},
doi = {10.1103/PhysRevA.93.052506},
article-number = {052506},
keywords-plus = {PRECISION-MEASUREMENTS; POLYATOMIC-MOLECULES; ACCURATE PREDICTION;
SPATIAL VARIATIONS; ORION-KL; NH3; SPECTROSCOPY; (NH3)-N-14; MICROWAVE;
METHANOL},
journal-iso = {Phys. Rev. A},
unique-id = {ISI:000375984800007}
}
@article{16YaYuxx,
pdf = {./pdf/16YaYuxx.pdf},
title = {Detecting Chirality in Molecules by Linearly Polarized Laser Fields},
author = {Yachmenev, Andrey and Yurchenko, Sergei N.},
journal = {Phys. Rev. Lett.},
volume = {117},
pages = {033001},
numpages = {5},
year = {2016},
publisher = {American Physical Society},
doi = {10.1103/PhysRevLett.117.033001},
url = {http://link.aps.org/doi/10.1103/PhysRevLett.117.033001}
}
@article{16TeHuNa.method,
pdf = {./pdf/16TeHuNa.pdf},
author = {Jonathan Tennyson and Kelsey Hulme and Omree K Naim and Sergei N Yurchenko},
title = {Radiative lifetimes and cooling functions for astrophysically important molecules},
journal = {Journal of Physics B: Atomic, Molecular and Optical Physics},
volume = {49},
pages = {044002},
url = {https://doi.org/10.1088/0953-4075/49/4/044002},
doi = {10.1088/0953-4075/49/4/044002},
year = {2016},
abstract = {Extensive line lists generated as part of the ExoMol project are used to compute lifetimes for individual rotational, rovibrational and rovibronic excited states, and temperature-dependent cooling functions by summing over all dipole-allowed transitions for the states concerned. Results are presented for SiO, CaH, AlO, ScH, H 2 O and methane. The results for CH 4 are particularly unusual with four excited states with no dipole-allowed decay route and several others, where these decays lead to exceptionally long lifetimes. These lifetime data should be useful in models of masers and estimates of critical densities, and can provide a link with laboratory measurements. Cooling functions are important in stellar and planet formation.}
}
@article{16MeYuTe.H3O+,
pdf = {./pdf/16MeYuTe.pdf},
author = {Melnikov, Vladlen V. and Yurchenko, Sergei N. and Tennyson, Jonathan and Jensen, Per},
title = {{Radiative cooling of H$_3$O$^+$ and its deuterated isotopologues}},
journal = {Phys. Chem. Chem. Phys.},
year = {2016},
volume = {18},
pages = {26268-26274},
doi = {10.1039/C6CP04661D},
url = {http://dx.doi.org/10.1039/C6CP04661D},
abstract = {In conjunction with ab initio potential energy and dipole moment surfaces for the electronic ground state{,} we have made a theoretical study of the radiative lifetimes for the hydronium ion H3O+ and its deuterated isotopologues. We compute the ro-vibrational energy levels and their associated wavefunctions together with Einstein coefficients for electric dipole transitions. A detailed analysis of the stability of the ro-vibrational states has been carried out and the longest-living states of the hydronium ions have been identified. We report estimated radiative lifetimes and cooling functions for temperatures <200 K. A number of long-living meta-stable states are identified{,} capable of population trapping.}
}
@article{15WaRoTi.exo,
pdf = {./pdf/15WaRoTi.pdf},
author = {Waldmann, I. P. and Rocchetto, M. and Tinetti, G. and Barton, E. J. and Yurchenko, S. N. and Tennyson, J.},
title = {{$\tau$-REx. II. Retrieval Of Emission Spectra}},
journal = {ApJ},
volume = {813},
abstract = {T-REx (Tau Retrieval of Exoplanets) is a novel, fully Bayesian atmospheric retrieval code custom built for extrasolar atmospheres. In Waldmann et al., the transmission spectroscopic case was introduced, and here we present the emission spectroscopy spectral retrieval for the T-REx framework. Compared to transmission spectroscopy, the emission case is often significantly more degenerate due to the need to retrieve the full atmospheric temperature-pressure (TP) profile. This is particularly true in the case of current measurements of exoplanetary atmospheres, which are either of low signal-to-noise, low spectral resolution, or both. We present a new way of combining two existing approaches to the modeling of the said TP profile: (1) the parametric profile, where the atmospheric TP structure is analytically approximated by a few model parameters, (2) the layer-by-layer approach, where individual atmospheric layers are modeled. Both of these approaches have distinct advantages and disadvantages in terms of convergence properties and potential model biases. The T-REx hybrid model presented here is a new two-stage TP profile retrieval, which combines the robustness of the analytic solution with the accuracy of the layer-by-layer approach. The retrieval process is demonstrated using simulations of the hot-Jupiter WASP-76b and the hot-super-Earth 55 Cnc e as well as the secondary eclipse measurements of HD 189733b.},
doi = {10.1088/0004-637x/813/1/13},
pages = {13},
year = {2015}
}
@article{15WaTiRo.exo,
pdf = {./pdf/15WaTiRo.pdf},
author = {Waldmann, I. P. and Tinetti, G. and Rocchetto, M. and Barton, E. J. and Yurchenko, S. N. and Tennyson, J.},
title = {{Tau-REX I: A next generation retrieval code for exoplanetary atmospheres}},
journal = {ApJ},
volume = {802},
pages = {107},
abstract = {Spectroscopy of exoplanetary atmospheres has become a well established method for the characterization of extrasolar planets. We here present a novel inverse retrieval code for exoplanetary atmospheres. tau-REx(Tau Retrieval for Exoplanets) is a line-by-line radiative transfer fully Bayesian retrieval framework. tau-REx includes the following features:(1) the optimized use of molecular line lists from the ExoMol project; (2) an unbiased atmospheric composition prior selection, through custom built pattern recognition software; (3) the use of two independent algorithms to fully sample the Bayesian likelihood space: nested sampling as well as a more classical Markov Chain Monte Carlo approach; (4) iterative Bayesian parameter and model selection using the full Bayesian Evidence as well as the Savage-Dickey Ratio for nested models; and (5) the ability to fully map very large parameter spaces through optimal code parallelization and scalability to cluster computing. In this publication we outline the tau-REx framework and demonstrate, using a theoretical hot-Jupiter transmission spectrum, the parameter retrieval and model selection. We investigate the impact of signal-to-noise ratio and spectral resolution on the retrievability of individual model parameters, both in terms of error bars on the temperature and molecular mixing ratios as well as its effect on the model's global Bayesian evidence.},
doi = {10.1088/0004-637x/802/2/107},
year = {2015}
}
@article{15AdYaYu.CH3,
pdf = {./pdf/15AdYaYu.pdf},
author = {Adam, Ahmad Y. and Yachmenev, Andrey and Yurchenko, Sergei N. and Jensen, Per},
title = {Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical},
journal = {J. Chem. Phys.},
year = {2015},
volume = {143},
number = {24},
pages = {244306 },
url = {http://scitation.aip.org/content/aip/journal/jcp/143/24/10.1063/1.4938253},
doi = {http://dx.doi.org/10.1063/1.4938253}
}
@article{15MeYuxx.H2@Si,
pdf = {./pdf/15MeYuxx.pdf},
author = {Melnikov, Vladlen V. and Yurchenko, Sergei N.},
title = {Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study},
journal = {J. Chem. Phys.},
year = {2015},
volume = {143},
pages = {164305 },
url = {http://scitation.aip.org/content/aip/journal/jcp/143/16/10.1063/1.4934368},
doi = {10.1063/1.4934368}
}
@article{15OwYuYa.CH3Cl,
pdf = {./pdf/15OwYuYa.pdf},
author = {Owens, Alec and Yurchenko, Sergei N. and Yachmenev, Andrey and Tennyson, Jonathan and Thiel, Walter},
title = {Accurate ab initio vibrational energies of methyl chloride},
abstract = {Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level ab initio theory for the two main isotopologues of methyl chloride, (CH3Cl)-Cl-35 and (CH3Cl)-Cl-37. The respective PESs, CBS-35(HL), and CBS-37(HL), are based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set (CBS) limit, and incorporate a range of higher-level (HL) additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, scalar relativistic effects, and diagonal Born-Oppenheimer corrections. Variational calculations of the vibrational energy levels were performed using the computer program TROVE, whose functionality has been extended to handle molecules of the form XY(3)Z. Fully converged energies were obtained by means of a complete vibrational basis set extrapolation. The CBS-35(HL) and CBS-37(HL) PESs reproduce the fundamental term values with root-mean-square errors of 0.75 and 1.00 cm(-1), respectively. An analysis of the combined effect of the HL corrections and CBS extrapolation on the vibrational wavenumbers indicates that both are needed to compute accurate theoretical results for methyl chloride. We believe that it would be extremely challenging to go beyond the accuracy currently achieved for CH3Cl without empirical refinement of the respective PESs. (C) 2015 AIP Publishing LLC.},
journal = {J. Chem. Phys.},
volume = {142},
pages = {244306},
doi = {10.1063/1.4922890},
year = {2015}
}
@article{15OwYuYa1.SiH4,
pdf = {./pdf/15OwYuYa1.pdf},
author = {Owens, Alec and Yurchenko, Sergei N. and Yachmenev, Andrey and Thiel,
Walter},
title = {A global potential energy surface and dipole moment surface for silane},
journal = {J. Chem. Phys.},
year = {2015},
volume = {143},
abstract = {A new nine-dimensional potential energy surface (PES) and dipole moment
surface (DMS) for silane have been generated using high-level ab initio
theory. The PES, CBS-F12(HL), reproduces all four fundamental term
values for (SiH4)-Si-28 with sub-wavenumber accuracy, resulting in an
overall root-mean-square error of 0.63 cm(-1). The PES is based on
explicitly correlated coupled cluster calculations with extrapolation to
the complete basis set limit, and incorporates a range of higher-level
additive energy corrections to account for core-valence electron
correlation, higher-order coupled cluster terms, and scalar relativistic
effects. Systematic errors in computed intra-band rotational energy
levels are reduced by empirically refining the equilibrium geometry. The
resultant Si-H bond length is in excellent agreement with previous
experimental and theoretical values. Vibrational transition moments,
absolute line intensities of the nu(3) band, and the infrared spectrum
for (SiH4)-Si-28 including states up to J = 20 and vibrational band
origins up to 5000 cm(-1) are calculated and compared with available
experimental results. The DMS tends to marginally overestimate the
strength of line intensities. Despite this, band shape and structure
across the spectrum are well reproduced and show good agreement with
experiment. We thus recommend the PES and DMS for future use. (C) 2015
AIP Publishing LLC.},
doi = {10.1063/1.4938563}
}
@article{15PaYuTe1.methods,
pdf = {./pdf/15PaYuTe1.pdf},
author = {Pavlyuchko, A. I. and Yurchenko, S. N. and Tennyson, J.},
title = {A hybrid variational-perturbation calculation of the ro-vibrational spectrum of nitric acid},
journal = {J. Chem. Phys.},
volume = {142},
pages = {14},
doi = {10.1063/1.4913741},
year = {2015}
}
@article{15YaYuxx,
pdf = {./pdf/15YaYuxx.pdf},
author = {Yachmenev, Andrey and Yurchenko, Sergei N.},
title = {{Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame}},
journal = {J. Chem. Phys.},
volume = {143},
pages = {014105},
abstract = {{We present a new numerical method to construct a rotational-vibrational Hamiltonian of a general polyatomic molecule in the Eckart frame as a power series expansion in terms of curvilinear internal coordinates. The expansion of the kinetic energy operator of an arbitrary order is obtained numerically using an automatic differentiation (AD) technique. The method is applicable to molecules of arbitrary size and structure and is flexible for choosing various types of internal coordinates. A new way of solving the Eckart-frame equations for curvilinear coordinates also based on the AD technique is presented. The resulting accuracy of the high-order expansion coefficients for the kinetic energy operator using our numerical technique is comparable to that obtained by symbolic differentiation, with the advantage of being faster and less demanding in memory. Examples for H2CO, NH3, PH3, and CH3Cl molecules demonstrate the advantages of the curvilinear internal coordinates and the Eckart molecular frame for accurate ro-vibrational calculations. Our results show that very high accuracy and quick convergence can be achieved even with moderate expansions if curvilinear coordinates are employed, which is important for applications involving large polyatomic molecules.}},
doi = {10.1063/1.4923039},
year = {2015}
}
@article{15AlOvPo.H2O2,
pdf = {./pdf/15AlOvPo.pdf},
author = {Al-Refaie, Ahmed F. and Ovsyannikov, Roman I. and Polyansky, Oleg L. and
Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{A variationally calculated room temperature line-list for H$_2$O$_2$}},
journal = {J. Mol. Spectrosc.},
year = {2015},
volume = {318},
pages = {84-90},
abstract = {A room temperature line list for hydrogen peroxide is computed using a
high level ab initio potential energy surface by Malyszek and Koput
(2013) with a small adjustment of the equilibrium geometry and height of
the torsional barrier and a new ab initio dipole moment surface
(CCSD(T)-f12b/aug-cc-pv (T+d)Z). In order to improve further the ab
initio accuracy, the vibrational band centers were shifted to match
experimental values when available. The line list covers the wavenumber
region up to 8000 cm(-1) with the rotational excitations J <= 40. Room
temperatures synthetic spectra of H2O2 are generated and compared to the
spectra from the HITRAN and PNNL-IR databases showing good agrement. (C)
2015 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2015.10.004}
}
@article{15AlFuTe.NH3,
pdf = {./pdf/15AlFuTe.pdf},
author = {Al Derzi, Afaf R. and Furtenbacher, Tibor and Tennyson, Jonathan and Yurchenko, Sergei N.
and Cs\'{a}sz\'{a}r, Attila G.},
title = {{MARVEL analysis of the measured high-resolution spectra of $^{14}$NH$_3$}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {161},
pages = {117-130},
abstract = {Accurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top (NH3)-N-14 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm(-1) region, with a large gap between 7000 and 15 000 cm(-1). The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho- and para-(NH3)-N-14, respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of (NH3)-N-14, 8 for ortho- and 22 for para-(NH3)-N-14. The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho- and para-(NH3)-N-14 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe first-principles database, determined previously. The lists of validated lines and levels for (NH3)-N-14 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on (NH3)-N-14; these lines are also deposited in the Supporting Information to this paper. (C) 2015 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2015.03.034},
year = {2015},
type = {Journal Article}
}
@article{15AzLoYu.H2S,
pdf = {./pdf/15AzLoYu.pdf},
author = {Azzam, Ala'a A. A. and Lodi, Lorenzo and Yurchenko, Sergey N. and Tennyson, Jonathan},
title = {{The dipole moment surface for hydrogen sulfide H$_2$S}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {161},
pages = {41-49},
abstract = {In this work we perform a systematic ab initio study of the dipole moment surface (DMS) of H2S at various levels of theory and of its effect on the intensities of vibration-rotation transitions; H2S intensities are known from the experiment to display anomalies which have so far been difficult to reproduce by theoretical calculations. We use the transition intensities from the HITRAN database of 14 vibrational bands for our comparisons. The intensities of all fundamental bands show strong sensitivity to the ab initio method used for constructing the DMS while hot, overtone and combination bands up to 4000 cm(-1) do not. The core-correlation and relativistic effects are found to be important for computed line intensities, for instance affecting the most intense fundamental band (v(2)) by about 20%. Our recommended DMS, called ALYT2, is based on the CCSD(T)/aug-cc-pV(6+d)Z level of theory supplemented by a core-correlation/relativistic corrective surface obtained at the CCSD[T]/aug-cc-pCV5Z-DK level. The corresponding computed intensities agree significantly better (to within 10%) with experimental data taken directly from original papers. Worse agreement (differences of about 25%) is found for those HITRAN intensities obtained from fitted effective dipole models, suggesting the presence of underlying problems in those fits. (C) 2015 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2015.03.029},
year = {2015}
}
@article{15BaYuTe.NH3,
pdf = {./pdf/15BaYuTe.pdf},
author = {Barton, Emma J. and Yurchenko, Sergei N. and Tennyson, Jonathan and
Clausen, Sonnik and Fateev, Alexander},
title = {{High-resolution absorption measurements of NH$_3$ at high temperatures:
500--2100 cm$^{-1}$}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2015},
volume = {167},
pages = {126-134},
abstract = {High-resolution absorption spectra of NH3 in the region 500-2100 cm(-1)
at temperatures up to 1027 degrees C and approximately atmospheric
pressure (1013 +/- 20 mbar) are measured. NH3 concentrations of 1000
ppm, 0.5\% and 1\% in volume fraction were used in the measurements.
Spectra are recorded in high temperature gas flow cells using a Fourier
Transform Infrared (FTIR) spectrometer at a nominal resolution of 0.09
cm(-1). Measurements at 22.7 degrees C are compared to high-resolution
cross sections available from the Pacific Northwest National Laboratory
(PNNL). The higher temperature spectra are analysed by comparison to a
variational line list, BYTe, and experimental energy levels determined
using the MARVEL procedure. Approximately 2000 lines have been assigned,
of which 851 are newly assigned to mainly hot bands involving
vibrational states as high as v(2)=5. (C) 2015 Published by Elsevier
Ltd.},
doi = {10.1016/j.jqsrt.2015.07.020}
}
@article{15Yurchenko,
pdf = {./pdf/15Yuxxxx.pdf},
author = {Yurchenko, S. N.},
title = {{A theoretical room-temperature line list for $^{15}$NH$_3$}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
volume = {152},
pages = {28-36},
abstract = {A new room temperature line list for (NH3)-N-15 is presented. This line list comprised of transition frequencies and Einstein coefficients has been generated using the 'spectroscopic' potential energy surface NH3-Y2010 and an ab initio dipole moment surface. The (NH3)-N-15 line list is based on the same computational procedure used for the line list for (NH3)-N-14 BYTe reported recently and should be as accurate. Comparisons with experimental frequencies and intensities are presented. The synthetic spectra show excellent agreement with experimental spectra. (C) 2014 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2014.10.023},
year = {2015}
}
@article{15AlYaTe.H2CO,
pdf = {./pdf/15AlYaTe.pdf},
author = {Al-Refaie, Ahmed F. and Yachmenev, Andrey and Tennyson, Jonathan and
Yurchenko, Sergei N.},
title = {{ExoMol line lists - VIII. A variationally computed line list for hot
formaldehyde}},
journal = {MNRAS},
year = {2015},
volume = {448},
pages = {1704-1714},
abstract = {A computed line list for formaldehyde, (H2CO)-C-12-O-16, applicable to
temperatures up to T = 1500 K is presented. An empirical potential
energy and ab initio dipole moment surfaces are used as the input to the
nuclear motion program TROVE. The resulting line list, referred to as
AYTY, contains 10.3 million rotational-vibrational states and around 10
billion transition frequencies. Each transition includes associated
Einstein-A coefficients and absolute transition intensities,
forwavenumbers below 10000 cm(-1) and rotational excitations up to J =
70. Room-temperature spectra are compared with laboratory measurements
and data currently available in the HITRAN data base. These spectra show
excellent agreement with experimental spectra and highlight the gaps and
limitations of the HITRAN data. The full line list is available from the
CDS data base as well as at www.exomol.com.},
doi = {10.1093/mnras/stv091}
}
@article{15CaLuYu.dwarfs,
pdf = {./pdf/15CaLuYu.pdf},
author = {Canty, J. I. and Lucas, P. W. and Yurchenko, S. N. and Tennyson, J. and Leggett, S. K. and Tinney, C. G. and Jones, H. R. A. and Burningham, B. and Pinfield, D. J. and Smart, R. L.},
title = {Methane and ammonia in the near-infrared spectra of late-T dwarfs},
journal = {MNRAS},
volume = {450},
pages = {454-480},
doi = {10.1093/mnras/stv586},
year = {2015}
}
@article{15OwYuPo.OH3+,
pdf = {./pdf/15OwYuPo.pdf},
journal = {MNRAS},
author = {Owens, A. and Yurchenko, S. N. and Polyansky, O. L. and Ovsyannikov, R. I. and Thiel, W. and \v{S}pirko, V.},
title = {{Accurate prediction of H$_3$O$^{+}$ and D$_3$O$^{+}$ sensitivity coefficients to probe a variable proton-to-electron mass ratio}},
volume = {454},
pages = {2292-2298},
year = {2015},
doi = {10.1093/mnras/stv2023},
url = {http://mnras.oxfordjournals.org/content/454/3/2292.abstract}
}
@article{15OwYuTh.NH3,
pdf = {./pdf/15OwYuTh.pdf},
author = {Owens, A. and Yurchenko, S. N. and Thiel, W. and Spirko, V.},
title = {Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio},
journal = {MNRAS},
volume = {450},
pages = {3191-3200},
abstract = {{A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of (NH3)-N-14, (NH3)-N-15, (ND3)-N-14 and (ND3)-N-15 is carried out variationally using the TROVE approach. Variational calculations are robust and accurate, offering a new way to compute sensitivity coefficients. Particular attention is paid to the Delta k = +/- 3 transitions between the accidentally coinciding rotation-inversion energy levels of the nu(2) = 0(+), 0(-), 1(+) and 1(-) states, and the inversion transitions in the nu(4) = 1 state affected by the 'giant' l-type doubling effect. These transitions exhibit highly anomalous sensitivities, thus appearing as promising probes of a possible cosmological variation of the proton-to-electron mass ratio mu. Moreover, a simultaneous comparison of the calculated sensitivities reveals a sizeable isotopic dependence which could aid an exclusive ammonia detection.}},
year = {2015},
doi = {10.1093/mnras/stv869},
url = {http://mnras.oxfordjournals.org/content/450/3/3191.abstract}
}
@article{15PaYuTe.AlO,
pdf = {./pdf/15PaYuTe.pdf},
author = {Patrascu, Andrei T. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{ExoMol molecular line lists - IX. The spectrum of AlO}},
journal = {MNRAS},
volume = {449},
pages = {3613-3619},
abstract = {Accurate line lists are calculated for aluminium monoxide covering the pure rotation, rotation-vibration and electronic (B - X blue-green and A - X infrared bands) spectrum. Line lists are presented for the main isotopologue, (AlO)-Al-27-O-16, as well as for (AlO)-Al-27-O-17, (AlO)-Al-27-O-18 and (AlO)-Al-26-O-16. These line lists are suitable for high temperatures (up to 8000 K) including those relevant to exoplanetary atmospheres and cool stars. A combination of empirical and ab initio methods is used: the potential energy curves were previously determined to high accuracy by fitting to extensive data from analysis of laboratory spectra; a high-quality ab initio dipole moment curve is calculated using quadruple zeta basis set and the multireference configuration interaction method. Partition functions plus full line lists of transitions are made available in an electronic form as supplementary data to this paper and at www.exomol.com.},
doi = {10.1093/mnras/stv507},
year = {2015}
}
@article{15PaBaYu.CS,
pdf = {./pdf/15PaBaYu.pdf},
author = {Paulose, Geethu and Barton, Emma J. and Yurchenko, Sergei N. and
Tennyson, Jonathan},
title = {{ExoMol molecular line lists - XII. Line lists for eight isotopologues of
CS}},
journal = {MNRAS},
year = {2015},
volume = {454},
pages = {1931-1939},
abstract = {Comprehensive vibration-rotation line lists for eight isotopologues of
carbon monosulphide (CS; (CS)-C-12-S-32, (CS)-C-12-S-33, (CS)-C-12-S-34,
(CS)-C-12-S-36, (CS)-C-13-S-32, (CS)-C-13-S-33, (CS)-C-13-S-34,
(CS)-C-13-S-36) in their ground electronic states are calculated. These
line lists are suitable for temperatures up to 3000 K. A
spectroscopically-determined potential energy curve (PEC) and dipole
moment curve (DMC) are taken from literature. This PEC is adapted to
suit our method prior to the computation of ro-vibrational energies. The
calculated energies are then substituted by experimental energies, where
available, to improve the accuracy of the line lists. The ab initio DMC
is used without refinement to generate Einstein A coefficients. Full
line lists of vibration-rotation transitions and partition functions are
made available in an electronic form as Supporting Information to this
paper and at www.exomol.com.},
doi = {10.1093/mnras/stv1543}
}
@article{15PaYuTe2.HNO3a,
pdf = {./pdf/15PaYuTe2.pdf},
author = {Pavlyuchko, A. I. and Yurchenko, S. N. and Tennyson, Jonathan},
title = {{ExoMol molecular line lists - XI. The spectrum of nitric acid}},
volume = {452},
pages = {1702-1706},
year = {2015},
doi = {10.1093/mnras/stv1376},
abstract = {Nitric acid is a possible biomarker in the atmospheres of exoplanets. An accurate line list of rotational and rotational�vibrational transitions is computed for nitric acid (HNO3). This line list covers wavelengths longer than 1.42 um (0�7000 cm-1) and temperatures up to 500 K. The line list is computed using a hybrid variational � perturbation theory and empirically tuned potential energy and dipole surfaces. It comprises almost seven billion transitions involving rotations up to J = 100. Comparisons with spectra from the HITRAN and Pacific Northwest National Laboratory data bases demonstrate the accuracy of our calculations. Synthetic spectra of water�nitric acid mixtures suggest that nitric acid has features at 7.5 and 11.25
um that are capable of providing a clear signature for HNO3; the feature at 11.25 um is particularly promising. Partition functions plus full line lists of transitions are made available in an electronic form as supplementary data to the article and at www.exomol.com.},
url = {http://mnras.oxfordjournals.org/content/452/2/1702.abstract},
journal = {MNRAS}
}
@article{15RiLoYu.NaH,
pdf = {./pdf/15RiLoYu.pdf},
author = {Rivlin, Tom and Lodi, Lorenzo and Yurchenko, Sergei N. and Tennyson, Jonathan and Le Roy, Robert J.},
title = {{ExoMol molecular line lists - X. The spectrum of sodium hydride}},
journal = {MNRAS},
volume = {451},
pages = {634-638},
abstract = {Accurate and complete rotational, rotational-vibrational and rotational-vibrational-electronic line lists are calculated for sodium hydride: both the NaH and NaD isotopologues are considered. These line lists cover all ro-vibrational states of the ground (X-1 Sigma(+)) and first excited (A (1) Sigma(+)) electronic states. The calculations use available spectroscopically- determined potential energy curves and new high-quality, ab initio dipole moment curves. Partition functions for both isotopologues are calculated and the effect of quasi-bound states is considered. The resulting line lists are suitable for temperatures up to about 7000 K and are designed for studies of exoplanet atmospheres, brown dwarfs and cool stars. In particular, the NaH A - X band is found to show a broad absorption feature at about 385 nm which should provide a signature for the molecule. All partition functions, lines and transitions are available as supplementary information to this article and at www.exomol.com.},
doi = {10.1093/mnras/stv979},
year = {2015}
}
@article{15SoAlTe.PH3,
pdf = {./pdf/15SoAlTe.pdf},
author = {Sousa-Silva, Clara and Al-Refaie, Ahmed F. and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{ExoMol line lists - VII. The rotation-vibration spectrum of phosphine up to 1500 K}},
journal = {MNRAS},
volume = {446},
pages = {2337-2347},
doi = {10.1093/mnras/stu2246},
year = {2015}
}
@article{15LoYuTe,
pdf = {./pdf/15LoYuTe.pdf},
author = {Lodi, Lorenzo and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{The calculated rovibronic spectrum of scandium hydride, ScH}},
journal = {Mol. Phys.},
volume = {113},
number = {13-14},
pages = {1998-2011},
abstract = {The electronic structure of six low-lying electronic states of scandium hydride, X (1)sigma(+), a (3)Delta, b (3)pi, A (1)Delta, c (3)sigma(+) and B (1)pi, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin-orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular rovibronic transitions for (ScH)-Sc-45.},
doi = {10.1080/00268976.2015.1029996},
year = {2015}
}
@article{15VoYuVo.HDO,
pdf = {./pdf/15VoYuVo.pdf},
year = {2015},
journal = {Atmos. Oceanic Optics},
volume = {28},
number = {2},
doi = {10.1134/S1024856015020153},
title = {{Effective potential energy surface of HD$^{16}$O for calculation of highly excited states of $n\nu_3$ and $\nu_1 + n\nu_3$ types}},
url = {http://dx.doi.org/10.1134/S1024856015020153},
author = {Voronin, B.A. and Yurchenko, S.N. and Voronina, S.S. and Kozodoev, A.V. and Tennyson, J.},
pages = {133-138}
}
@article{15TiDrEc.echo,
pdf = {./pdf/15TiDrEc.pdf},
author = {Tinetti, Giovanna
and Drossart, Pierre
and Eccleston, Paul
and Hartogh, Paul
and Isaak, Kate
and Linder, Martin
and Lovis, Christophe
and Micela, Giusi
and Ollivier, Marc
and Puig, Ludovic
and Ribas, Ignasi
and Snellen, Ignas
and Swinyard, Bruce
and Allard, France
and Barstow, Joanna
and Cho, James
and Coustenis, Athena
and Cockell, Charles
and Correia, Alexandre
and Decin, Leen
and Kok, Remco
and Deroo, Pieter
and Encrenaz, Therese
and Forget, Francois
and Glasse, Alistair
and Griffith, Caitlin
and Guillot, Tristan
and Koskinen, Tommi
and Lammer, Helmut
and Leconte, Jeremy
and Maxted, Pierre
and Mueller-Wodarg, Ingo
and Nelson, Richard
and North, Chris
and Pall{\'e}, Enric
and Pagano, Isabella
and Piccioni, Guseppe
and Pinfield, David
and Selsis, Franck
and Sozzetti, Alessandro
and Stixrude, Lars
and Tennyson, Jonathan
and Turrini, Diego
and Zapatero-Osorio, Mariarosa
and Beaulieu, Jean-Philippe
and Grodent, Denis
and Guedel, Manuel
and Luz, David
and N{\o}rgaard-Nielsen, Hans Ulrik
and Ray, Tom
and Rickman, Hans
and Selig, Avri
and Swain, Mark
and Banaszkiewicz, Marek
and Barlow, Mike
and Bowles, Neil
and Branduardi-Raymont, Graziella
and Foresto, Vincent Coud{\'e}
and Gerard, Jean-Claude
and Gizon, Laurent
and Hornstrup, Allan
and Jarchow, Christopher
and Kerschbaum, Franz
and Kovacs, G{\'e}za
and Lagage, Pierre-Olivier
and Lim, Tanya
and Lopez-Morales, Mercedes
and Malaguti, Giuseppe
and Pace, Emanuele
and Pascale, Enzo
and Vandenbussche, Bart
and Wright, Gillian
and Zapata, Gonzalo Ramos
and Adriani, Alberto
and Azzollini, Ruym{\'a}n
and Balado, Ana
and Bryson, Ian
and Burston, Raymond
and Colom{\'e}, Josep
and Crook, Martin
and Giorgio, Anna
and Griffin, Matt
and Hoogeveen, Ruud
and Ottensamer, Roland
and Irshad, Ranah
and Middleton, Kevin
and Morgante, Gianluca
and Pinsard, Frederic
and Rataj, Mirek
and Reess, Jean-Michel
and Savini, Giorgio
and Schrader, Jan-Rutger
and Stamper, Richard
and Winter, Berend
and Abe, L.
and Abreu, M.
and Achilleos, N.
and Ade, P.
and Adybekian, V.
and Affer, L.
and Agnor, C.
and Agundez, M.
and Alard, C.
and Alcala, J.
and Allende Prieto, C.
and Alonso Floriano, F. J.
and Altieri, F.
and Alvarez Iglesias, C. A.
and Amado, P.
and Andersen, A.
and Aylward, A.
and Baffa, C.
and Bakos, G.
and Ballerini, P.
and Banaszkiewicz, M.
and Barber, R. J.
and Barrado, D.
and Barton, E. J.
and Batista, V.
and Bellucci, G.
and Belmonte Avil{\'e}s, J. A.
and Berry, D.
and B{\'e}zard, B.
and Biondi, D.
and B{\l}{{e}}cka, M.
and Boisse, I.
and Bonfond, B.
and Bord{\'e}, P.
and B{\"o}rner, P.
and Bouy, H.
and Brown, L.
and Buchhave, L.
and Budaj, J.
and Bulgarelli, A.
and Burleigh, M.
and Cabral, A.
and Capria, M. T.
and Cassan, A.
and Cavarroc, C.
and Cecchi-Pestellini, C.
and Cerulli, R.
and Chadney, J.
and Chamberlain, S.
and Charnoz, S.
and Christian Jessen, N.
and Ciaravella, A.
and Claret, A.
and Claudi, R.
and Coates, A.
and Cole, R.
and Collura, A.
and Cordier, D.
and Covino, E.
and Danielski, C.
and Damasso, M.
and Deeg, H. J.
and Delgado-Mena, E.
and Vecchio, C.
and Demangeon, O.
and Sio, A.
and Wit, J.
and Dobrij{\'e}vic, M.
and Doel, P.
and Dominic, C.
and Dorfi, E.
and Eales, S.
and Eiroa, C.
and Espinoza Contreras, M.
and Esposito, M.
and Eymet, V.
and Fabrizio, N.
and Fern{\'a}ndez, M.
and Femen{\'i}a Castella, B.
and Figueira, P.
and Filacchione, G.
and Fletcher, L.
and Focardi, M.
and Fossey, S.
and Fouqu{\'e}, P.
and Frith, J.
and Galand, M.
and Gambicorti, L.
and Gaulme, P.
and Garc{\'i}a L{\'o}pez, R. J.
and Garcia-Piquer, A.
and Gear, W.
and Gerard, J.-C.
and Gesa, L.
and Giani, E.
and Gianotti, F.
and Gillon, M.
and Giro, E.
and Giuranna, M.
and Gomez, H.
and Gomez-Leal, I.
and Gonzalez Hernandez, J.
and Gonz{\'a}lez Merino, B.
and Graczyk, R.
and Grassi, D.
and Guardia, J.
and Guio, P.
and Gustin, J.
and Hargrave, P.
and Haigh, J.
and H{\'e}brard, E.
and Heiter, U.
and Heredero, R. L.
and Herrero, E.
and Hersant, F.
and Heyrovsky, D.
and Hollis, M.
and Hubert, B.
and Hueso, R.
and Israelian, G.
and Iro, N.
and Irwin, P.
and Jacquemoud, S.
and Jones, G.
and Jones, H.
and Justtanont, K.
and Kehoe, T.
and Kerschbaum, F.
and Kerins, E.
and Kervella, P.
and Kipping, D.
and Koskinen, T.
and Krupp, N.
and Lahav, O.
and Laken, B.
and Lanza, N.
and Lellouch, E.
and Leto, G.
and Licandro Goldaracena, J.
and Lithgow-Bertelloni, C.
and Liu, S. J.
and Lo Cicero, U.
and Lodieu, N.
and Lognonn{\'e}, P.
and Lopez-Puertas, M.
and Lopez-Valverde, M. A.
and Lundgaard Rasmussen, I.
and Luntzer, A.
and Machado, P.
and MacTavish, C.
and Maggio, A.
and Maillard, J.-P.
and Magnes, W.
and Maldonado, J.
and Mall, U.
and Marquette, J.-B.
and Mauskopf, P.
and Massi, F.
and Maurin, A.-S.
and Medvedev, A.
and Michaut, C.
and Miles-Paez, P.
and Montalto, M.
and Monta{\~{n}}{\'e}s Rodr{\'i}guez, P.
and Monteiro, M.
and Montes, D.
and Morais, H.
and Morales, J. C.
and Morales-Calder{\'o}n, M.
and Morello, G.
and Moro Mart{\'i}n, A.
and Moses, J.
and Moya Bedon, A.
and Murgas Alcaino, F.
and Oliva, E.
and Orton, G.
and Palla, F.
and Pancrazzi, M.
and Pantin, E.
and Parmentier, V.
and Parviainen, H.
and Pe{\~{n}}a Ram{\'i}rez, K. Y.
and Peralta, J.
and Perez-Hoyos, S.
and Petrov, R.
and Pezzuto, S.
and Pietrzak, R.
and Pilat-Lohinger, E.
and Piskunov, N.
and Prinja, R.
and Prisinzano, L.
and Polichtchouk, I.
and Poretti, E.
and Radioti, A.
and Ramos, A. A.
and Rank-L{\"u}ftinger, T.
and Read, P.
and Readorn, K.
and Rebolo L{\'o}pez, R.
and Rebord{\~a}o, J.
and Rengel, M.
and Rezac, L.
and Rocchetto, M.
and Rodler, F.
and S{\'a}nchez B{\'e}jar, V. J.
and Sanchez Lavega, A.
and Sanrom{\'a}, E.
and Santos, N.
and Sanz Forcada, J.
and Scandariato, G.
and Schmider, F.-X.
and Scholz, A.
and Scuderi, S.
and Sethenadh, J.
and Shore, S.
and Showman, A.
and Sicardy, B.
and Sitek, P.
and Smith, A.
and Soret, L.
and Sousa, S.
and Stiepen, A.
and Stolarski, M.
and Strazzulla, G.
and Tabernero, H. M.
and Tanga, P.
and Tecsa, M.
and Temple, J.
and Terenzi, L.
and Tessenyi, M.
and Testi, L.
and Thompson, S.
and Thrastarson, H.
and Tingley, B. W.
and Trifoglio, M.
and Mart{\'i}n Torres, J.
and Tozzi, A.
and Turrini, D.
and Varley, R.
and Vakili, F.
and Val-Borro, M.
and Valdivieso, M. L.
and Venot, O.
and Villaver, E.
and Vinatier, S.
and Viti, S.
and Waldmann, I.
and Waltham, D.
and Ward-Thompson, D.
and Waters, R.
and Watkins, C.
and Watson, D.
and Wawer, P.
and Wawrzaszk, A.
and White, G.
and Widemann, T.
and Winek, W.
and Wi{\'{s}}niowski, T.
and Yelle, R.
and Yung, Y.
and Yurchenko, S. N.},
title = {The EChO science case},
journal = {Experimental Astronomy},
year = {2015},
volume = {40},
pages = {329-391},
abstract = {"The discovery of almost two thousand exoplanets has revealed an unexpectedly diverse planet population. We see gas giants in few-day orbits, whole multi-planet systems within the orbit of Mercury, and new populations of planets with masses between that of the Earth and Neptune---all unknown in the Solar System. Observations to date have shown that our Solar System is certainly not representative of the general population of planets in our Milky Way. The key science questions that urgently need addressing are therefore: What are exoplanets made of? Why are planets as they are? How do planetary systems work and what causes the exceptional diversity observed as compared to the Solar System? The EChO (Exoplanet Characterisation Observatory) space mission was conceived to take up the challenge to explain this diversity in terms of formation, evolution, internal structure and planet and atmospheric composition. This requires in-depth spectroscopic knowledge of the atmospheres of a large and well-defined planet sample for which precise physical, chemical and dynamical information can be obtained. In order to fulfil this ambitious scientific program, EChO was designed as a dedicated survey mission for transit and eclipse spectroscopy capable of observing a large, diverse and well-defined planet sample within its 4-year mission lifetime. The transit and eclipse spectroscopy method, whereby the signal from the star and planet are differentiated using knowledge of the planetary ephemerides, allows us to measure atmospheric signals from the planet at levels of at least 10-4 relative to the star. This can only be achieved in conjunction with a carefully designed stable payload and satellite platform. It is also necessary to provide broad instantaneous wavelength coverage to detect as many molecular species as possible, to probe the thermal structure of the planetary atmospheres and to correct for the contaminating effects of the stellar photosphere. This requires wavelength coverage of at least 0.55 to 11�$\mu$m with a goal of covering from 0.4 to 16�$\mu$m. Only modest spectral resolving power is needed, with R\thinspace{\textasciitilde}\thinspace300 for wavelengths less than 5�$\mu$m and R\thinspace{\textasciitilde}\thinspace30 for wavelengths greater than this. The transit spectroscopy technique means that no spatial resolution is required. A telescope collecting area of about 1�m2 is sufficiently large to achieve the necessary spectro-photometric precision: for the Phase A study a 1.13�m2 telescope, diffraction limited at 3�$\mu$m has been adopted. Placing the satellite at L2 provides a cold and stable thermal environment as well as a large field of regard to allow efficient time-critical observation of targets randomly distributed over the sky. EChO has been conceived to achieve a single goal: exoplanet spectroscopy. The spectral coverage and signal-to-noise to be achieved by EChO, thanks to its high stability and dedicated design, would be a game changer by allowing atmospheric composition to be measured with unparalleled exactness: at least a factor 10 more precise and a factor 10 to 1000 more accurate than current observations. This would enable the detection of molecular abundances three orders of magnitude lower than currently possible and a fourfold increase from the handful of molecules detected to date. Combining these data with estimates of planetary bulk compositions from accurate measurements of their radii and masses would allow degeneracies associated with planetary interior modelling to be broken, giving unique insight into the interior structure and elemental abundances of these alien worlds. EChO would allow scientists to study exoplanets both as a population and as individuals. The mission can target super-Earths, Neptune-like, and Jupiter-like planets, in the very hot to temperate zones (planet temperatures of 300--3000�K) of F to M-type host stars. The EChO core science would be delivered by a three-tier survey. The EChO Chemical Census: This is a broad survey of a few-hundred exoplanets, which allows us to explore the spectroscopic and chemical diversity of the exoplanet population as a whole. The EChO Origin: This is a deep survey of a subsample of tens of exoplanets for which significantly higher signal to noise and spectral resolution spectra can be obtained to explain the origin of the exoplanet diversity (such as formation mechanisms, chemical processes, atmospheric escape). The EChO Rosetta Stones: This is an ultra-high accuracy survey targeting a subsample of select exoplanets. These will be the bright ``benchmark'' cases for which a large number of measurements would be taken to explore temporal variations, and to obtain two and three dimensional spatial information on the atmospheric conditions through eclipse-mapping techniques. If EChO were launched today, the exoplanets currently observed are sufficient to provide a large and diverse sample. The Chemical Census survey would consist of\thinspace>\thinspace160 exoplanets with a range of planetary sizes, temperatures, orbital parameters and stellar host properties. Additionally, over the next 10�years, several new ground- and space-based transit photometric surveys and missions will come on-line (e.g. NGTS, CHEOPS, TESS, PLATO), which will specifically focus on finding bright, nearby systems. The current rapid rate of discovery would allow the target list to be further optimised in the years prior to EChO's launch and enable the atmospheric characterisation of hundreds of planets.},
doi = {10.1007/s10686-015-9484-8},
url = {http://dx.doi.org/10.1007/s10686-015-9484-8}
}
@article{15MeYuJe,
pdf = {./pdf/15MeYuJe.pdf},
author = {Melnikov, V. V. and Yurchenko, S. N. and Jensen, P. and Potekaev, A. I.},
title = {DEVELOPMENT OF A GENERAL APPROACH TO THE MODELING OF FREE AND CONFINED
POLYATOMIC SYSTEMS},
year = {2015},
volume = {58},
pages = {1040-1043},
abstract = {The concepts of the project ATOMSK are outlined. The project aims at
developing a general approach to the theoretical study of free and
localized polyatomic systems including the development of appropriate
computational tools. Basic physical principles and general scheme of the
approach are stated. Calculation of the energy states of molecular
hydrogen in single-crystal silicon was considered as an example.},
doi = {10.1007/s11182-015-0608-4},
journal = {Russ. Phys. J.}
}
@article{14PaHiTe.AlO,
pdf = {./pdf/14PaHiTe.pdf},
author = {Patrascu, Andrei T. and Hill, Christian and Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{Study of the electronic and rovibronic structure of the $X ^{2}\Sigma^{+}$, $A ^{2}\Pi$, and $B ^{2}\Sigma^{+}$
states of AlO}},
journal = {J. Chem. Phys.},
volume = {141},
abstract = {The electronic structure of the X (2)Sigma(+), A (2)Pi, and B (2)Sigma(+) states of aluminum monoxide (AlO) are studied via ab initio multi-reference configuration interaction calculations. Core correlation corrections, several basis sets, and active space choices are considered. Angular momentum and spin-orbit coupling terms are obtained at different levels of theory. The resulting ab initio curves are used to solve the associated rovibronic problem for the total angular momentum J up to 112.5 and then also refined by fitting to the experimental wavenumbers available in the literature, reproducing them with the root-mean-square error of 0.07 cm(-1). Theoretical rovibronic energy levels of AlO in its X (2)Sigma(+), A (2)Pi, and B (2)Sigma(+) electronic states are presented including those from the X - B blue-green system. (C) 2014 AIP Publishing LLC.},
doi = {10.1063/1.4897484},
pages = {144312},
year = {2014}
}
@article{14UnYuTe.SO3,
pdf = {./pdf/14UnYuTe.pdf},
author = {Underwood, Daniel S. and Yurchenko, Sergei N. and Tennyson, Jonathan and
Jensen, Per},
title = {Rotational spectrum of {SO$_3$} and theoretical evidence for the formation of
sixfold rotational energy-level clusters in its vibrational ground state},
journal = {J. Chem. Phys.},
year = {2014},
volume = {140},
abstract = {The structure of the purely rotational spectrum of sulphur trioxide
(SO3)-S-32-O-16 is investigated using a new synthetic line list. The
list combines line positions from an empirical model with line
intensities determined, in the form of Einstein coefficients, from
variationally computed ro-vibrational wavefunctions in conjunction with
an ab initio dipole moment surface. The empirical model providing the
line positions involves an effective, Watsonian-type rotational
Hamiltonian with literature parameter values resulting from
least-squares fittings to observed transition frequencies. The formation
of so-called 6-fold rotational energy clusters at high rotational
excitation are investigated. The SO3 molecule is planar at equilibrium
and exhibits a unique type of rotational-energy clustering associated
with unusual stabilization axes perpendicular to the S-O bonds. This
behaviour is characterized theoretically in the J range from 100-250.
The wavefunctions for these cluster states are analysed, and the results
are compared to those of a classical analysis in terms of the
rotational-energy-surface formalism. (C) 2014 AIP Publishing LLC.},
doi = {10.1063/1.4882865},
pages = {244316}
}
@article{14SoHeYu.PH3,
pdf = {./pdf/14SoHeYu.pdf},
author = {Sousa-Silva, Clara and Hesketh, Nicholas and Yurchenko, Sergei N. and
Hill, Christian and Tennyson, Jonathan},
title = {High temperature partition functions and thermodynamic data for ammonia
and phosphine},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2014},
volume = {142},
pages = {66-74},
abstract = {The total internal partition function of ammonia ((NH3)-N-14) and
phosphine ((PH3)-P-31) are calculated as a function of temperature by
explicit summation of 153 million (for {PH$_3$}) and 75 million (for NH3)
theoretical rotation-vibrational energy levels. High accuracy estimates
are obtained for the specific heat capacity, C-p, the Gibbs enthalpy
function, gef, the Helmholtz function, hcf, and the entropy, S, of gas
phase molecules as a function of temperature. In order to reduce the
computational costs associated with the high rotational excitations,
only the A-symmetry energy levels are used above a certain threshold of
the total angular momentum number J. With this approach levels are
summed up to dissociation energy for values of J(max)=45 and 100 for
ammonia (E-max=41 051 {cm$^{-1}$}) and phosphine (E-max=28 839.7 {cm$^{-1}$}),
respectively. Estimates of the partition function are converged for all
temperatures considered for phosphine and below 3000 K for ammonia. All
other thermodynamic properties are converged to at least 2000 K for
ammonia and fully converged for phosphine. (C) 2014 Elsevier Ltd. All
rights reserved.},
doi = {10.1016/j.jqsrt.2014.03.012}
}
@article{14BaStHi.HCN,
pdf = {./pdf/14BaStHi.pdf},
author = {Barber, R. J. and Strange, J. K. and Hill, C. and Polyansky, O. L.
and Mellau, G. Ch. and Yurchenko, S. N. and Tennyson, Jonathan},
title = {{ExoMol} line lists - {III}. {An} improved hot rotation-vibration line
list for {HCN} and {HNC}},
journal = {MNRAS},
year = {2014},
volume = {437},
pages = {1828-1835},
abstract = {A revised rotation-vibration line list for the combined hydrogen cyanide
(HCN)/hydrogen isocyanide (HNC) system is presented. The line list
uses ab initio transition intensities calculated previously and extensive
data sets of recently measured experimental energy levels. The resulting
line list has significantly more accurate wavelengths than previous
ones for these systems. An improved value for the separation between
HCN and HNC is adopted, leading to an approximately 25 per cent lower
predicted thermal population of HNC as a function of temperature
in the key 2000 to 3000 K region. Temperature-dependent partition
functions and equilibrium constants are presented. The line lists
are validated by comparison with laboratory spectra and are presented
in full as supplementary data to the article and at www.exomol.com.},
doi = {10.1093/mnras/stt2011}
}
@article{14BaChGo.NaCl,
pdf = {./pdf/14BaChGo.pdf},
author = {Barton, Emma J. and Chiu, Christopher and Golpayegani, Shirin and
Yurchenko, Sergei N. and Tennyson, Jonathan and Frohman, Daniel J. and
Bernath, Peter F.},
title = {{{ExoMol} molecular line lists {V}: {The} ro-vibrational spectra of {NaCl} and
{KCl}}},
journal = {MNRAS},
year = {2014},
volume = {442},
pages = {1821-1829},
abstract = {Accurate rotation-vibration line lists for two molecules, NaCl and KCl,
in their ground electronic states are presented. These line lists are
suitable for temperatures relevant to exoplanetary atmospheres and cool
stars (up to 3000 K). Isotopologues (NaCl)-Na-23-Cl-35,
(NaCl)-Na-23-Cl-37, (KCl)-K-39-Cl-35, (KCl)-K-39-Cl-37, (KCl)-K-41-Cl-35
and (KCl)-K-41-Cl-37 are considered. Laboratory data were used to refine
ab initio potential energy curves in order to compute accurate
ro-vibrational energy levels. Einstein A coefficients are generated
using newly determined ab initio dipole moment curves calculated using
the CCSD(T) method. New Dunham Y-ij constants for KCl are generated by a
re-analysis of a published Fourier transform infrared emission spectra.
Partition functions plus full line lists of ro-vibration transitions are
made available in an electronic form as supplementary data to this paper
and at www.exomol.com.},
doi = {10.1093/mnras/stu944}
}
@article{14YuTexx.CH4,
pdf = {./pdf/14YuTexx.pdf},
author = {Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{ExoMol} line lists - {IV}. {The} rotation-vibration spectrum of methane up to
1500 {K}},
journal = {MNRAS},
year = {2014},
volume = {440},
pages = {1649-1661},
doi = {10.1093/mnras/stu326}
}
@article{14TeYuxx.method,
pdf = {./pdf/14TeYuxx.pdf},
year = {2014},
issn = {0922-6435},
journal = {Exp. Astron.},
doi = {10.1007/s10686-014-9385-2},
title = {The status of spectroscopic data for the exoplanet characterisation missions},
url = {http://dx.doi.org/10.1007/s10686-014-9385-2},
publisher = {Springer Netherlands},
keywords = {Infrared; Molecular line lists; Rotation-vibration},
author = {Tennyson, Jonathan and Yurchenko, SergeiN.},
pages = {1-13}
}
@article{14YoYuLo.PN,
pdf = {./pdf/14YoYuLo.pdf},
author = {Yorke, Leo and Yurchenko, Sergei N. and Lodi, Lorenzo and Tennyson,
Jonathan},
title = {{Exomol molecular line lists - VI. A high temperature line list for
phosphorus nitride}},
journal = {MNRAS},
year = {2014},
volume = {445},
pages = {1383-1391},
abstract = {Accurate rotational-vibrational line lists for (PN)-P-31-N-14 and
(PN)-P-31-N-15 in their ground electronic states are computed. The line
lists are produced using an empirical potential energy curve obtained by
fitting to the experimental transition frequencies available in the
literature in conjunction with an accurate, high-level ab initio dipole
moment curve. In these calculations, the programs DPOTFIT and LEVEL 8.0
were used. The new line lists reproduce the experimental wavenumbers
with a root-mean-square error of 0.004 cm(-1). The line lists cover the
frequency range 0-51 000 cm(-1), contain almost 700 000 lines each and
extend up to a maximum vibrational level of v = 66 and a maximum
rotational level of J = 357. They should be applicable for a large range
of temperatures up to, at least, 5000 K. These new line lists are used
to simulate spectra for phosphorus nitride at a range of temperatures
and are deposited in the Strasbourg data centre. This work is performed
as part of the ExoMol project.},
doi = {10.1093/mnras/stu1854}
}
@article{14YuTeBa.CH4,
pdf = {./pdf/14YuTeBa.pdf},
author = {Yurchenko, Sergei N. and Tennyson, Jonathan and Bailey, Jeremy and
Hollis, Morgan D. J. and Tinetti, Giovanna},
title = {Spectrum of hot methane in astronomical objects using a comprehensive
computed line list},
journal = {Proc. Nat. Acad. Sci.},
year = {2014},
volume = {111},
pages = {9379-9383},
abstract = {Hot methane spectra are important in environments ranging from flames to
the atmospheres of cool stars and exoplanets. A new spectroscopic line
list, 10to10, for (CH4)-C-12 containing almost 10 billion transitions is
presented. This comprehensive line list covers a broad spectroscopic
range and is applicable for temperatures up to 1,500 K. Previous methane
data are incomplete, leading to underestimated opacities at short
wavelengths and elevated temperatures. Use of 10to10 in models of the
bright T4.5 brown dwarf 2MASS 0559-14 leads to significantly better
agreement with observations and in studies of the hot Jupiter exoplanet
HD 189733b leads to up to a 20-fold increase in methane abundance. It is
demonstrated that proper inclusion of the huge increase in hot
transitions which are important at elevated temperatures is crucial for
accurate characterizations of atmospheres of brown dwarfs and
exoplanets, especially when observed in the near-infrared.},
doi = {10.1073/pnas.1324219111}
}
@article{14MeYuxx.Si,
pdf = {./pdf/14MeYuxx.pdf},
author = {Melnikov, V. V. and Yurchenko, S. N.},
title = {Rotational States of the Hydrogen Molecule in the Crystalline Silicon
Matrix},
journal = {Russ. Phys. J.},
year = {2014},
volume = {56},
pages = {1363-1369},
abstract = {Results of a theoretical study of the atomic and electronic structure
of the hydrogen molecule in the crystalline silicon matrix are presented.
An analytical expression for the rotational potential energy function
of the interstitial hydrogen molecule in the crystal at the tetrahedral
position is derived. The rotational terms and the corresponding wavefunctions
as well as the ortho-para splitting of the Raman spectral lines are
calculated. It is shown that the interstitial hydrogen states with
l < 2 can be treated within the framework of the free molecule approach;
however, a noticeable splitting of the rotational terms with l a
parts per thousand yen 2 indicates a substantial influence of the
semiconductor matrix on the properties of the system.},
doi = {10.1007/s11182-014-0187-9}
}
@incollection{13Yurchenko.method,
author = {Yurchenko, Sergei N.},
title = {Chapter 7: Electric dipole moments of small polyatomic molecules from
first principles},
booktitle = {Chemical Modelling: Volume 10},
publisher = {The Royal Society of Chemistry},
year = {2014},
volume = {10},
pages = {183-228},
abstract = {Accurate information on the electric dipole moment is an important
prerequisite for simulations of molecular spectra. Modern electronic
structure methods have the potential for producing intensities competitive
with{,} and often more accurate than{,} laboratory intensity measurements
even when they are available. Interpolation between geometries to
create dipole moment surfaces is a part of such calculations. The
intensities are generally sensitive to the way interpolation is done{,}
especially in case of the high overtones. This review presents a
catalogue of ab initio electric dipole functions of small polyatomic
molecules for intensity and opacity applications. The examples of
such applications are also given. The goal of the review is to provide
an extensive picture of the electric dipole moments existing in the
literature along with a compilation of useful data.},
doi = {10.1039/9781849737241-00183},
isbn = {978-1-84973-586-5},
url = {http://dx.doi.org/10.1039/9781849737241-00183}
}
@article{13WaTiDe.exo,
pdf = {./pdf/13WaTiDe.pdf},
author = {Waldmann, I. P. and Tinetti, G. and Deroo, P. and Hollis, M. D. J.
and Yurchenko, S. N. and Tennyson, J.},
title = {Blind Extraction of an Exoplanetary Spectrum through Independent
Component Analysis},
journal = {ApJ},
year = {2013},
volume = {766},
abstract = {Blind-source separation techniques are used to extract the transmission
spectrum of the hot-Jupiter HD189733b recorded by the Hubble/NICMOS
instrument. Such a ``blind{''} analysis of the data is based on the
concept of independent component analysis. The detrending of Hubble/NICMOS
data using the sole assumption that nongaussian systematic noise
is statistically independent from the desired light-curve signals
is presented. By not assuming any prior or auxiliary information
but the data themselves, it is shown that spectroscopic errors only
about 10\%-30\% larger than parametric methods can be obtained for
11 spectral bins with bin sizes of similar to 0.09 mu m. This represents
a reasonable trade-off between a higher degree of objectivity for
the non-parametric methods and smaller standard errors for the parametric
de-trending. Results are discussed in light of previous analyses
published in the literature. The fact that three very different analysis
techniques yield comparable spectra is a strong indication of the
stability of these results.},
pages = {7},
doi = {10.1088/0004-637X/766/1/7}
}
@article{13SoYuTe.PH3,
pdf = {./pdf/13SoYuTe.pdf},
author = {Sousa-Silva, Clara and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {A computed room temperature line list for phosphine},
journal = {J. Mol. Spectrosc.},
year = {2013},
volume = {288},
pages = {28-37},
abstract = {An accurate and comprehensive room temperature rotation-vibration
transition line list for phosphine (({PH$_3$})-P-31) is computed using
a newly refined potential energy surface and a previously constructed
ab initio electric dipole moment surface. Energy levels, Einstein
A coefficients and transition intensities are computed using these
surfaces and a variational approach to the nuclear motion problem
as implemented in the program TROVE. A to-vibrational spectrum is
computed, covering the wavenumber range 0-8000 {cm$^{-1}$}. The resulting
line list, which is appropriate for temperatures up to 300 K, consists
of a total of 137 million transitions between 5.6 million energy
levels. Several of the band centres are shifted to better match experimental
transition frequencies. The line list is compared to the most recent
HITRAN database and other laboratorial sources. Transition wavelengths
and intensities are generally found to be in good agreement with
the existing experimental data, with particularly close agreement
for the rotational spectrum. An analysis of the comparison between
the theoretical data created and the existing experimental data is
performed, and suggestions for future improvements and assignments
to the HITRAN database are made. (C) 2013 Elsevier Inc. All rights
reserved.},
doi = {10.1016/j.jms.2013.04.002}
}
@article{13YuTeBa.CH4,
pdf = {./pdf/13YuTeBa.pdf},
author = {Yurchenko, Sergei N. and Tennyson, Jonathan and Barber, Robert J.
and Thiel, Walter},
title = {Vibrational transition moments of {CH$_4$} from first principles},
journal = {J. Mol. Spectrosc.},
year = {2013},
volume = {291},
pages = {69-76},
abstract = {New nine-dimensional (9D), ab initio electric dipole moment surfaces
(DMSs) of methane in its ground electronic state are presented. The
DMSs are computed using an explicitly correlated coupled cluster
CCSD(T)-F12 method in conjunction with an F12-optimized correlation
consistent basis set of the TZ-family. A symmetrized molecular bond
representation is used to parameterise these 90 DMSs in terms of
sixth-order polynomials. Vibrational transition moments as well as
band intensities for a large number of IR-active vibrational bands
of (CH4)-C-12 are computed by vibrationally averaging the ab initio
dipole moment components. The vibrational wavefunctions required
for these averages are computed variationally using the program TROVE
and a new `spectroscopic' (CH4)-C-12 potential energy surface. The
new DMSs will be used to produce a hot line list for (CH4)-C-12.
(C) 2013 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2013.05.014}
}
@article{13MaSaZh.NH3,
pdf = {./pdf/13MaSaZh.pdf},
author = {Marquardt, Roberto and Sagui, Kenneth and Zheng, Jingjing and Thiel,
Walter and Luckhaus, David and Yurchenko, Sergey and Mariotti, Fabio
and Quack, Martin},
title = {Global Analytical Potential Energy Surface for the Electronic Ground
State of {NH$_3$} from High Level ab Initio Calculations},
journal = {J. Phys. Chem. A},
year = {2013},
volume = {117},
pages = {7502-7522},
abstract = {The analytical, full-dimensional, and global representation of the
potential energy surface of {NH$_3$} in the lowest adiabatic electronic
state developed previously (Marquardt, R.; et al. J. Phys. Chem.
B 2005, 109, 84398451) is improved by adjustment of parameters to
an enlarged set of electronic energies from ab initio calculations
using the coupled cluster method with single and double substitutions
and a perturbative treatment of connected triple excitations (CCSD(T))
and the method of multireference configuration interaction (MRCI).
CCSD(T) data were obtained from an extrapolation of aug-cc-pVXZ results
to the basis set limit (CBS), as described in a previous work (Yurchenko,
S.N.; et al. J. Chem. Phys 2005, 123, 134308); they cover the region
around the NH3 equilibrium structures up to 20 000 hc {cm$^{-1}$}. MRCI
energies were computed using the aug-cc-pVQZ basis to describe both
low lying singlet dissociation channels. Adjustment was performed
simultaneously to energies obtained from the different ab initio
methods using a merging strategy that includes 10 000 geometries
at the CCSD(T) level and 500 geometries at the MRCI level. Characteristic
features of this improved representation are {NH$_3$} equilibrium geometry
r(eq)({NH$_3$}) approximate to 101.28 pm, aeq({NH$_3$}) approximate to 107.03
degrees, the inversion barrier at r(inv)({NH$_3$}) approximate to 99.88
pm and 1774 hc {cm$^{-1}$} above the {NH$_3$} minimum, and dissociation channel
energies 41 051 hc {cm$^{-1}$} (for {NH$_3$} -> (B-2(2))NH2 + (S-2(1/2))H)
and 38 -> 450 hc {cm$^{-1}$} (for NH3 -> (S-3)NH +(1Sg+)H-2); the average
agreement between calculated and experimental vibrational line positions
is 11 {cm$^{-1}$} for (NH3)-N-14-H-1 in the spectral region up to 5000
{cm$^{-1}$}. A survey of our current knowledge on the vibrational spectroscopy
of ammonia and its isotopomers is also given},
doi = {10.1021/jp4016728}
}
@article{13PoKoOv.H2O2,
pdf = {./pdf/13PoKoOv.pdf},
author = {Polyansky, Oleg L. and Kozin, Igor N. and Ovsyannikov, Roman I. and
Malyszek, Pawel and Koput, Jacek and Tennyson, Jonathan and Yurchenko,
Sergei N.},
title = {Variational Calculation of Highly Excited Rovibrational Energy Levels
of {H$_2$O$_2$}},
journal = {J. Phys. Chem. A},
year = {2013},
volume = {117},
pages = {7367-7377},
doi = {10.1021/jp401216g}
}
@article{13AzYuTe.H2S,
pdf = {./pdf/13AzYuTe.pdf},
author = {Azzam, Ala'a A. A. and Yurchenko, Sergei N. and Tennyson, Jonathan
and Martin-Drumel, Marie-Aline and Pirali, Olivier},
title = {Terahertz spectroscopy of hydrogen sulfide},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2013},
volume = {130},
pages = {341-351},
doi = {10.1016/j.jqsrt.2013.05.035}
}
@article{13DoHiYu.NH3,
pdf = {./pdf/13DoHiYu.pdf},
author = {Down, Michael J. and Hill, Christian and Yurchenko, Sergei N. and
Tennyson, Jonathan and Brown, Linda R. and Kleiner, Isabelle},
title = {Re-analysis of ammonia spectra: Updating the {HITRAN} {$^{14}$NH$_3$} database},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2013},
volume = {130},
pages = {260-272},
doi = {10.1016/j.jqsrt.2013.05.027}
}
@article{13BaYuTe.SiO,
pdf = {./pdf/13BaYuTe.pdf},
author = {Barton, Emma J. and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{{ExoMol} line lists - {II}. The ro-vibrational spectrum of {SiO}}},
journal = {MNRAS},
year = {2013},
volume = {434},
pages = {1469-1475},
doi = {10.1093/mnras/stt1105}
}
@article{13UnTeYu.SO3,
pdf = {./pdf/13UnTeYu.pdf},
author = {Underwood, Daniel S. and Tennyson, Jonathan and Yurchenko, Sergei
N.},
title = {An ab initio variationally computed room-temperature line list for
{$^{32}$S$^{16}$O$_3$}},
journal = {Phys. Chem. Chem. Phys.},
year = {2013},
volume = {15},
pages = {10118-10125},
doi = {10.1039/c3cp50303h},
journal-iso = {Phys. Chem. Chem. Phys.},
keywords-plus = {POTENTIAL-ENERGY SURFACE; AUXILIARY BASIS-SETS; SPECTROSCOPIC DATABASE;
TRANSITION MOMENTS; SULFUR-TRIOXIDE; XY3 MOLECULES; DIPOLE-MOMENT;
2-NU(3) BANDS; FORCE-FIELD; SO3},
orcid-numbers = {Yurchenko, Sergey/0000-0001-9286-9501 Tennyson, Jonathan/0000-0002-4994-5238},
researcherid-numbers = {Yurchenko, Sergey/G-9929-2012 Tennyson, Jonathan/I-2222-2012},
unique-id = {ISI:000319943200013}
}
@article{13HiYuTe.method,
pdf = {./pdf/13HiYuTe.pdf},
author = {Hill, Christian and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {Temperature-dependent molecular absorption cross sections for exoplanets
and other atmospheres},
journal = {Icarus},
year = {2013},
volume = {226},
pages = {1673-1677},
doi = {10.1016/j.icarus.2012.07.028}
}
@article{13SwDeTi,
pdf = {./pdf/13SwDeTi.pdf},
author = {Swain, Mark and Deroo, Pieter and Tinetti, Giovanna and Hollis, Morgan
and Tessenyi, Marcell and Line, Michael and Kawahara, Hajime and
Fujii, Yuka and Showman, Adam P. and Yurchenko, Sergey N.},
title = {Probing the extreme planetary atmosphere of {WASP-12b}},
journal = {Icarus},
year = {2013},
volume = {225},
pages = {432-445},
doi = {10.1016/j.icarus.2013.04.003}
}
@incollection{13TeHiYu.method,
pdf = {./pdf/13TeHiYu.pdf},
author = {Tennyson, Jonathan and Hill, Christian and Yurchenko, Sergei N.},
title = {Data structures for {ExoMol}: Molecular line lists for exoplanet and
other atmospheres},
booktitle = {{Eighth International Conference on Atomic and Molecular Data and Their Applications: ICAMDATA-8}},
year = {2013},
editor = {Gillaspy, JD and Wiese, WL and Podpaly, YA},
volume = {1545},
series = {AIP Conference Proceedings},
pages = {186-195},
publisher = {AIP Publishing},
doi = {10.1063/1.4815853}
}
@inproceedings{13YuTexx.exo,
pdf = {./pdf/13YuTexx.pdf},
author = {Yurchenko, S. N. and Tennyson, J.},
title = {{{ExoMol}: Molecular line lists for exoplanet and other atmospheres}},
booktitle = {European Conference on Laboratory Astrophysics -- {ECLA}},
year = {2013},
editor = {Stehle, C and Joblin, C and DHendecourt, L},
volume = {58},
series = {Euro. Astron. Soc. Publications Series},
pages = {243-248},
abstract = {This contribution lays out the scientific foundations of the project
ExoMol. This project will produce molecular line lists for all molecules
considered to be important for the modelling atmospheres of exoplanets
and cool stars, which are prerequisites for the spectroscopic characterization
of the atmospheres of these astrophysical objects. Towards this end
25 species are identified as key ones for meeting current demands
for atmospheric models of exoplanets and brown dwarfs, impeded by
the lack of fundamental data on the absorption of these species.
The production of comprehensive and very large rotation-vibration
and rotation-vibration-electronic line lists requires a mixture of
first principles quantum mechanical methods and empirical tuning
based on laboratory spectroscopic data. ExoMol will rely on these
methodologies and make extensive use of state-of-the-art computing.},
doi = {10.1051/eas/1258039},
keywords-plus = {WATER; SPECTRA},
orcid-numbers = {Yurchenko, Sergey/0000-0001-9286-9501 Tennyson, Jonathan/0000-0002-4994-5238},
researcherid-numbers = {Yurchenko, Sergey/G-9929-2012 Tennyson, Jonathan/I-2222-2012},
unique-id = {ISI:000317632700039}
}
@article{12MaZhYu.foam,
pdf = {./pdf/12MaZhYu.pdf},
author = {Martinez-Mesa, A. and Zhechkov, L. and Yurchenko, S. N. and Heine,
T. and Seifert, G. and Rubayo-Soneira, J.},
title = {Hydrogen Physisorption on Carbon Foams upon Inclusion of Many-Body
and Quantum Delocalization Effects},
journal = {J. Phys. Chem. C},
year = {2012},
volume = {116},
pages = {19543-19553},
abstract = {We investigate the effect of the structural characteristics of idealized
nanoporous environments on the adsorption of molecular hydrogen.
The storage capacities of the (n,n) armchair and zigzag carbon foams
(n = 2-5) are evaluated in a broad range of thermodynamic conditions.
Our calculations are performed within an extension of the density
functional theory of liquids to quantum fluids at finite temperature
(QLDFT) of particles obeying Bose-Einstein statistics. The exchange-correlation
(excess) functional is derived from the empirical equation of state
of the homogeneous system. Graphitic foams are found to exhibit hydrogen
uptakes similar to other carbonaceous materials, the largest gravimetric
capacity being that of the (5,5) zigzag structure (similar to 4.5\%
at T = 77 K). The storage properties show a rather smooth dependence
on the size of the pore. The effects of the H-2-H-2 interactions
on adsorption isotherms are evaluated via the comparison of QLDFT
results with calculations based on the ideal gas approximation.},
doi = {10.1021/jp305462w}
}
@article{12TeYuxx.exo,
pdf = {./pdf/12TeYuxx.pdf},
author = {Tennyson, Jonathan and Yurchenko, Sergei N.},
title = {{{ExoMol}: Molecular line lists for exoplanet and other atmospheres}},
journal = {MNRAS},
year = {2012},
volume = {425},
pages = {21-33},
abstract = {The discovery of extrasolar planets is one of the major scientific
advances of the last two decades. Hundreds of planets have now been
detected and astronomers are beginning to characterize their composition
and physical characteristics. To do this requires a huge quantity
of spectroscopic data most of which are not available from laboratory
studies. The ExoMol project will offer a comprehensive solution to
this problem by providing spectroscopic data on all the molecular
transitions of importance in the atmospheres of exoplanets. These
data will be widely applicable to other problems and will be used
for studies on cool stars, brown dwarfs and circumstellar environments.
This paper lays out the scientific foundations of this project and
reviews previous work in this area. A mixture of first principles
and empirically tuned quantum mechanical methods will be used to
compute comprehensive and very large rotationvibration and rotationvibrationelectronic
line lists. Methodologies will be developed for treating larger molecules
such as methane and nitric acid. ExoMol will rely on these developments
and the use of state-of-the-art computing.},
doi = {10.1111/j.1365-2966.2012.21440.x}
}
@article{12YaVeCo.BeH,
pdf = {./pdf/12YaVeCo.pdf},
author = {Yadin, Benjamin and Veness, Thomas and Conti, Pierandrea and Hill,
Christian and Yurchenko, Sergei N. and Tennyson, Jonathan},
title = {{{ExoMol} line lists - {I}. The rovibrational spectrum of {BeH}, {MgH}
and {CaH} in the {$X^2 \Sigma^+$} state}},
journal = {MNRAS},
year = {2012},
volume = {425},
pages = {34-43},
abstract = {Accurate line lists for three molecules, BeH, MgH and CaH, in their
ground electronic states are presented. These line lists are suitable
for temperatures relevant to exoplanetary atmospheres and cool stars
(up to 2000 K). A combination of empirical and ab initio methods
is used. The rovibrational energy levels of BeH, MgH and CaH are
computed using the programs level and dpotfit in conjunction with
spectroscopic potential energy curves (PECs). The PEC of BeH is taken
from the literature, while the PECs of CaH and MgH are generated
by fitting to the experimental transition energy levels. Both spin-rotation
interactions (except for BeH, for which it is negligible) and non-adiabatic
corrections are explicitly taken into account. Accurate line intensities
are generated using newly computed ab initio dipole moment curves
for each molecule using high levels of theory. Full line lists of
rotationvibration transitions for 9BeH, 24MgH, 25MgH, 26MgH and 40CaH
are made available in an electronic form as supporting information
to this paper and at www.exomol.com.},
doi = {10.1111/j.1365-2966.2012.21367.x}
}
@article{12TiBeHe.exo,
pdf = {./pdf/12TiBeHe.pdf},
author = {Tinetti, G. and Beaulieu, J. P. and Henning, T. and Meyer, M. and
Micela, G. and Ribas, I. and Stam, D. and Swain, M. and Krause, O.
and Ollivier, M. and Pace, E. and Swinyard, B. and Aylward, A. and
van Boekel, R. and Coradini, A. and Encrenaz, T. and Snellen, I.
and Zapatero-Osorio, M. R. and Bouwman, J. and Cho, J. Y-K. and du
Foresto, V. Coude and Guillot, T. and Lopez-Morales, M. and Mueller-Wodarg,
I. and Palle, E. and Selsis, F. and Sozzetti, A. and Ade, P. A. R.
and Achilleos, N. and Adriani, A. and Agnor, C. B. and Afonso, C.
and Allende Prieto, C. and Bakos, G. and Barber, R. J. and Barlow,
M. and Batista, V. and Bernath, P. and Bezard, B. and Borde, P. and
Brown, L. R. and Cassan, A. and Cavarroc, C. and Ciaravella, A. and
Cockell, C. and Coustenis, A. and Danielski, C. and Decin, L. and
De Kok, R. and Demangeon, O. and Deroo, P. and Doel, P. and Drossart,
P. and Fletcher, L. N. and Focardi, M. and Forget, F. and Fossey,
S. and Fouque, P. and Frith, J. and Galand, M. and Gaulme, P. and
Gonzalez Hernandez, J. I. and Grasset, O. and Grassi, D. and Grenfell,
J. L. and Griffin, M. J. and Griffith, C. A. and Groezinger, U. and
Guedel, M. and Guio, P. and Hainaut, O. and Hargreaves, R. and Hauschildt,
P. H. and Heng, K. and Heyrovsky, D. and Hueso, R. and Irwin, P.
and Kaltenegger, L. and Kervella, P. and Kipping, D. and Koskinen,
T. T. and Kovacs, G. and La Barbera, A. and Lammer, H. and Lellouch,
E. and Leto, G. and Lopez Valverde, M. A. and Lopez-Puertas, M. and
Lovis, C. and Maggio, A. and Maillard, J. P. and Maldonado Prado,
J. and Marquette, J. B. and Martin-Torres, F. J. and Maxted, P. and
Miller, S. and Molinari, S. and Montes, D. and Moro-Martin, A. and
Moses, J. I. and Mousis, O. and Nguyen Tuong, N. and Nelson, R. and
Orton, G. S. and Pantin, E. and Pascale, E. and Pezzuto, S. and Pinfield,
D. and Poretti, E. and Prinja, R. and Prisinzano, L. and Rees, J.
M. and Reiners, A. and Samuel, B. and Sanchez-Lavega, A. and Sanz
Forcada, J. and Sasselov, D. and Savini, G. and Sicardy, B. and Smith,
A. and Stixrude, L. and Strazzulla, G. and Tennyson, J. and Tessenyi,
M. and Vasisht, G. and Vinatier, S. and Viti, S. and Waldmann, I.
and White, G. J. and Widemann, T. and Wordsworth, R. and Yelle, R.
and Yung, Y. and Yurchenko, S. N.},
title = {{EChO}},
journal = {Exp. Astron.},
year = {2012},
volume = {34},
pages = {311-353},
doi = {10.1007/s10686-012-9303-4}
}
@article{12PoZoMi.H2O,
pdf = {./pdf/12PoZoMi.pdf},
author = {Polyansky, Oleg L. and Zobov, Nikolay F. and Mizus, Irina I. and
Lodi, Lorenzo and Yurchenko, Sergei N. and Tennyson, Jonathan and
Cs\'{a}sz\'{a}r, Attila G. and Boyarkin, Oleg V.},
title = {Global spectroscopy of the water monomer},
journal = {Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci.},
year = {2012},
volume = {370},
pages = {2728-2748},
doi = {10.1098/rsta.2011.0259}
}
@article{12YuAsLa.ZIF,
pdf = {./pdf/12YuAsLa.pdf},
author = {Yurchenko, Sergei N. and Assfour, Bassem and Lavrov, Eduard V. and
Seifert, Gotthard},
title = {Combined {IR} absorption and modeling study of nanoporous zeolite imidazolate
frameworks ({ZIFs}) filled with hydrogen},
journal = {RSC Adv.},
year = {2012},
volume = {2},
pages = {9839-9845},
abstract = {A combined IR absorption and first principles modelling study of zeolite
imidazolate frameworks (ZIFs) filled with hydrogen is presented.
It is shown that hydrogen physisorbed in a ZIF results in a number
of absorption lines at around 4131, 4121, 4480, 4700, 4880, 5100,
and 5280 {cm$^{-1}$}, which are assigned to the Q(0), Q(1), S-1(0), S-1(1),
2S(1)(0), S-1(0) + S-1(1), and 2S(1)(1) ro-vibrational transitions
of physisorbed H-2, respectively. The latter three modes represent
simultaneous excitation of molecular pairs, which implies that hydrogen
physisorbed in ZIF occurs at a density close to that of the liquid
and/or solid state. The adsorption onset temperature defined as the
maximum temperature at which localized adsorption occurs was found
to be around 80 K.},
doi = {10.1039/c2ra20210g}
}
@article{12SwTiEc.exo,
pdf = {./pdf/12SwTiEc.pdf},
author = {B. Swinyard AND G. Tinetti AND P. Eccleston AND {24 others}},
title = {An integrated payload design for the Exoplanet Characterisation
Observatory ({EChO})},
journal = {SPIE},
year = {2012},
volume = {8442},
pages = {8442G},
doi = {10.1117/12.924688}
}
@article{11BeTiKi.exo,
pdf = {./pdf/11BeTiKi.pdf},
author = {Beaulieu, J. -P. and Tinetti, G. and Kipping, D. M. and Ribas, I.
and Barber, R. J. and Cho, J. Y. -K. and Polichtchouk, I. and Tennyson,
J. and Yurchenko, S. N. and Griffith, C. A. and Batista, V. and Waldmann,
I. and Miller, S. and Carey, S. and Mousis, O. and Fossey, S. J.
and Aylward, A.},
title = {Methane in the atmosphere of the transiting Hot Neptune {GJ 436B}?},
journal = {ApJ},
year = {2011},
volume = {731},
pages = {16},
abstract = {We present an analysis of seven primary transit observations of the
hot Neptune GJ436b at 3.6, 4.5, and 8 mu m obtained with the Infrared
Array Camera on the Spitzer Space Telescope. After correcting for
systematic effects, we fitted the light curves using the Markov Chain
Monte Carlo technique. Combining these new data with the EPOXI, Hubble
Space Telescope, and ground-based V, I, H, and K-s published observations,
the range 0.5-10 mu m can be covered. Due to the low level of activity
of GJ436, the effect of starspots on the combination of transits
at different epochs is negligible at the accuracy of the data set.
Representative climate models were calculated by using a three-dimensional,
pseudospectral general circulation model with idealized thermal forcing.
Simulated transit spectra of GJ436b were generated using line-by-line
radiative transfer models including the opacities of the molecular
species expected to be present in such a planetary atmosphere. A
new, ab-initio-calculated, line list for hot ammonia has been used
for the first time. The photometric data observed at multiple wavelengths
can be interpreted with methane being the dominant absorption after
molecular hydrogen, possibly with minor contributions from ammonia,
water, and other molecules. No clear evidence of carbon monoxide
and carbon dioxide is found from transit photometry. We discuss this
result in the light of a recent paper where photochemical disequilibrium
is hypothesized to interpret secondary transit photometric data.
We show that the emission photometric data are not incompatible with
the presence of abundant methane, but further spectroscopic data
are desirable to confirm this scenario.},
doi = {10.1088/0004-637X/731/1/16}
}
@article{11MaYuPa.foam,
pdf = {./pdf/11MaYuPa.pdf},
author = {Martinez-Mesa, A. and Yurchenko, S. N. and Patchkovskii, S. and Heine,
T. and Seifert, G.},
title = {Influence of quantum effects on the physisorption of molecular hydrogen
in model carbon foams},
journal = {J. Chem. Phys.},
year = {2011},
volume = {135},
pages = {214701},
abstract = {The physisorption of molecular hydrogen in model carbon foams has
been investigated from 50 K to room temperature. The study is carried
out within the framework of the density functional theory for quantum
liquids at finite temperatures. Calculations are performed in the
grand canonical ensemble, i.e., the adsorbed fluid is assumed to
be in equilibrium with an external gas of hydrogen molecules with
concentrations ranging from 8 x 10(-4) kgm(-3) to n = 71 kgm(-3).
It is shown that, while strong zero-point energy effects are present
even at room temperature, the adsorption isotherms exhibit only a
weak dependence on the explicit incorporation of the bosonic exchange
symmetry of hydrogen molecules. The increase of the average particle
density prevents the deviations from the Maxwell-Boltzmann statistics
to become noticeable if the system is cooled down. The volumetric
storage capacity of these materials at low temperatures is about
one half of the U.S. Department of Energy goal, while the gravimetric
capacity is still far from the standards required by mobile applications.
The relation between the microscopic structure of the hydrogen fluid
and the calculated adsorption properties is also addressed. (C) 2011
American Institute of Physics. {[}doi:10.1063/1.3664621]},
doi = {10.1063/1.3664621}
}
@article{11YaYuJe.H2CO,
pdf = {./pdf/11YaYuJe.pdf},
author = {Yachmenev, Andrey and Yurchenko, Sergei N. and Jensen, Per and Thiel,
Walter},
title = {A new ``spectroscopic'' potential energy surface for formaldehyde
in its ground electronic state},
journal = {J. Chem. Phys.},
year = {2011},
volume = {134},
pages = {244307},
abstract = {We report a new ``spectroscopic{''} potential energy surface (PES)
of formaldehyde (H(2)(12)C(16)O) in its ground electronic state,
obtained by refining an ab initio PES in a least-squares fitting
to the experimental spectroscopic data for formaldehyde currently
available in the literature. The ab initio PES was computed using
the CCSD(T)/aug-cc-pVQZ method at 30 840 geometries that cover the
energy range up to 44 000 {cm$^{-1}$} above equilibrium. Ro-vibrational
energies of formaldehyde were determined variationally for this ab
initio PES by means of the program TROVE {[}Theoretical ROtation-Vibration
Energies; S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc.
245, 126 (2007)]. The parameter values in the analytical representation
of the PES were optimized in fittings to 319 ro-vibrational energies
with J = 0, 1, 2, and 5. The initial parameter values in the fittings
were those of the ab initio PES, the ro-vibrational eigenfunctions
obtained from this PES served as a basis set during the fitting process,
and constraints were imposed to ensure that the refined PES does
not deviate unphysically from the ab initio one in regions of configuration
space not sampled by the experimental data. The resulting refined
PES, referred to as H(2)CO-2011, reproduces the available experimental
J <= 5 data with a root-mean-square error of 0.04 {cm$^{-1}$}. (C) 2011
American Institute of Physics. {[}doi: 10.1063/1.3599927]},
doi = {10.1063/1.3599927}
}
@article{11YaYuRi.H2CS,
pdf = {./pdf/11YaYuRi.pdf},
author = {Yachmenev, Andrey and Yurchenko, Sergei N. and Ribeyre, Tristan and
Thiel, Walter},
title = {High-level ab initio potential energy surfaces and vibrational energies
of {H$_2$CS}},
journal = {J. Chem. Phys.},
year = {2011},
volume = {135},
pages = {074302},
abstract = {Six-dimensional (6D) potential energy surfaces (PESs) of H2CS have
been generated ab initio using the recently proposed explicitly correlated
(F12) singles and doubles coupled cluster method including a perturbational
estimate of connected triple excitations, CCSD(T)-F12b {[}T. B. Adler,
G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] in
conjunction with F12-optimized correlation consistent basis sets.
Core-electron correlation, high-order correlation, scalar relativistic,
and diagonal Born-Oppenheimer terms were included as additive high-level
(HL) corrections. The resulting 6D PESs were represented by analytical
functions which were used in variational calculations of the vibrational
term values below 5000 {cm$^{-1}$}. The best PESs obtained with and without
the HL corrections, VQZ-F12{*}(HL) and VQZ-F12{*}, reproduce the
fundamental vibrational wavenumbers with mean absolute deviations
of 1.13 and 1.22 {cm$^{-1}$}, respectively. A detailed analysis of the
effects of the HL corrections shows how the VQZ-F12 results benefit
from error cancellation. The present purely ab initio PESs will be
useful as starting points for empirical refinements towards an accurate
``spectroscopic{''} PES of H2CS. (C) 2011 American Institute of Physics.
{[}doi:10.1063/1.3624570]},
doi = {10.1063/1.3624570}
}
@article{11YuBaTe.method,
pdf = {./pdf/11YuBaTe.pdf},
author = {Yurchenko, Sergei N. and Barber, Robert J. and Tennyson, Jonathan
and Thiel, Walter and Jensen, Per},
title = {Towards efficient refinement of molecular potential energy surfaces:
Ammonia as a case study},
journal = {J. Mol. Spectrosc.},
year = {2011},
volume = {268},
pages = {123-129},
abstract = {In order to approach experimental accuracy in ro-vibrational calculations
for polyatomic molecules one needs to empirically refine even a high
accuracy ab initio potential energy surface (PES). This is most efficiently
done through a least-squares fitting of theoretical energies to the
available experimental data by varying potential parameters in a
given analytical representation. The PES resulting from such a fitting
is then referred to as a `spectroscopic' PES. In the present work
we report a new approach to the construction of `spectroscopic' PESs
of polyatomic molecules. We represent the refinement as a perturbation
to the initial PES, which is diagonalized in a basis of eigenfunctions
of the unperturbed Hamiltonian. We apply this method to construct
a new `spectroscopic' PES for ({NH$_3$})-N-14 using literature values
for observed spectroscopic data for J <= 8 and covering the energy
range below 10300 {cm$^{-1}$}. We impose the constraint that the resulting
PES remain close to the ab initio surface. The new `spectroscopic'
PES of {NH$_3$} (called NH3-Y2010) reproduces the selected experimental
term values with a root-mean-square deviation of 0.2 {cm$^{-1}$}. (C)
2011 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2011.04.005}
}
@article{11ZoShOv.NH3,
pdf = {./pdf/11ZoShOv.pdf},
author = {Zobov, N. F. and Shirin, S. V. and Ovsyannikov, R. I. and Polyansky,
O. L. and Yurchenko, S. N. and Barber, R. J. and Tennyson, J. and
Hargreaves, R. J. and Bernath, P. F.},
title = {Analysis of high temperature ammonia spectra from 780 to 2100 {cm$^{-1}$}},
journal = {J. Mol. Spectrosc.},
year = {2011},
volume = {269},
pages = {104-108},
abstract = {A recently-recorded set {[}Hargreaves et al., Astrophys. J., in press]
of Fourier transform emission spectra of hot ammonia is analyzed
using a variational line list. Approximately 3350 lines are newly
assigned to mainly hot bands from vibrational states as high as nu(2)
= 2. 431 new energy levels of these states are experimentally determined,
considerably extending the range of known rotationally-excited states.
Comparisons with a recent study of high J levels in the ground and
first vibrational states {[}Yu et al., J. Chem. Phys., 133 (2010)
1743171 suggests that while the line assignments presented in that
work are correct, their energy level predictions suffer from problems
associated with the use of very high-order perturbation series in
the effective Hamiltonian. It is suggested that variational calculations
provide a more stable method for analyzing spectra involving highly-excited
states of ammonia. (C) 2011 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2011.05.003}
}
@article{11YuBaTe1.NH3,
pdf = {./pdf/11YuBaTe1.pdf},
author = {Yurchenko, S. N. and Barber, R. J. and Tennyson, J.},
title = {A variationally computed line list for hot {NH$_3$}},
journal = {MNRAS},
year = {2011},
volume = {413},
pages = {1828-1834},
abstract = {We present `BYTe', a comprehensive `hot' line list for the ro-vibrational
transitions of ammonia, 14NH(3), in its ground electronic state.
This line list has been computed variationally using the program
suite trove, a new spectroscopically determined potential energy
surface and an ab initio dipole moment surface. BYTe, is designed
to be used at all temperatures up to 1500 K. It comprises 1138 323
351 transitions in the frequency range from 0 to 12 000 cm-1, constructed
from 1373 897 energy levels below 18 000 cm-1 having J values < 36.
Comparisons with laboratory data confirm the accuracy of the line
list which is suitable for modelling a variety of astrophysical problems
including the atmospheres of extrasolar planets and brown dwarfs.},
doi = {10.1111/j.1365-2966.2011.18261.x}
}
@inproceedings{11TiChGr.exo,
pdf = {./pdf/11TiChGr.pdf},
author = {Tinetti, Giovanna and Cho, James Y-K. and Griffith, Caitlin A. and
Grasset, Olivier and Grenfell, Lee and Guillot, Tristan and Koskinen,
Tommi T. and Moses, Julianne I. and Pinfield, David and Tennyson,
Jonathan and Tessenyi, Marcell and Wordsworth, Robin and Aylward,
Alan and van Boekel, Roy and Coradini, Angioletta and Encrenaz, Therese
and Snellen, Ignas and Zapatero-Osorio, Maria R. and Bouwman, Jeroen
and du Foresto, Vincent Conde and Lopez-Morales, Mercedes and Mueller-Wodarg,
Ingo and Palle, Enric and Selsis, Franck and Sozzetti, Alessandro
and Beaulieu, Jean-Philippe and Henning, Thomas and Meyer, Michael
and Micela, Giuseppina and Ribas, Ignasi and Stam, Daphne and Swain,
Mark and Krause, Oliver and Ollivier, Marc and Pace, Emanuele and
Swinyard, Bruce and Ade, Peter A. R. and Achilleos, Nick and Adriani,
Alberto and Agnor, Craig B. and Afonso, Cristina and Prieto, Carlos
Allende and Bakos, Gaspar and Barber, Robert J. and Barlow, Michael
and Bernath, Peter and Bezard, Bruno and Borde, Pascal and Brown,
Linda R. and Cassan, Arnaud and Cavarroc, Celine and Ciaravella,
Angela and Cockell, Charles and Coustenis, Athena and Danielski,
Camilla and Decin, Lean and De Kok, Remco and Demangeon, Olivier
and Deroo, Pieter and Doel, Peter and Drossart, Pierre and Fletcher,
Leigh N. and Focardi, Matteo and Forget, Francois and Fossey, Steve
and Fouque, Pascal and Frith, James and Galand, Marina and Gaulme,
Patrick and Hernandez, Jonay I. Gonzalez and Grassi, Davide and Griffin,
Matt J. and Groezinger, Ulrich and Guedel, Manuel and Guio, Pactrick
and Hainaut, Olivier and Hargreaves, Robert and Hauschildt, Peter
H. and Heng, Kevin and Heyrovsky, David and Hueso, Ricardo and Irwin,
Pat and Kaltenegger, Lisa and Kervella, Patrick and Kipping, David
and Kovacs, Geza and La Barbera, Antonin and Lammar, Helmut and Lellouch,
Emmanuel and Leto, Giuseppe and Morales, Mercedes Lopez and Valverde,
Miguel A. Lopez and Lopez-Puertas, Manuel and Lovis, Christophe and
Maggio, Antonio and Maillard, Jean-Pierre and Prado, Jesus Maldonado
and Marquette, Jean-Baptiste and Martin-Torres, Francisco J. and
Maxted, Pierre and Miller, Steve and Molinari, Sergio and Montes,
David and Moro-Martin, Amaya and Mousis, Olivier and Tuong, Napoleon
Nguyen and Nelson, Richard and Orton, Glenn S. and Pantin, Eric and
Pascale, Enzo and Pezzuto, Stefano and Poretti, Ennio and Prinja,
Raman and Prisinzano, Loredana and Reess, Jean-Michel and Reiners,
Ansgar and Samuel, Benjamin and Forcada, Jorge Sanz and Sasselov,
Dimitar and Savini, Giorgio and Sicardy, Bruno and Smith, Alan and
Stixrude, Lars and Strazzulla, Giovanni and Vasisht, Gautam and Vinatier,
Sandrine and Viti, Serena and Waldmann, Ingo and White, Glenn J.
and Widemann, Thomas and Yelle, Roger and Yung, Yuk and Yurchenko,
Sergey},
title = {The science of {EChO}},
booktitle = {Astrophysics of Planetary Systems: Formation, Structure, and Dynamical
Evolution},
year = {2011},
editor = {Sozzetti, A and Lattanzi, MG and Boss, AP},
volume = {276},
series = {IAU Symposium Proceedings Series},
pages = {359-370},
note = {276th Symposium of the International-Astronomical-Union on Astrophysics
of Planetary Systems: Formation, Structure, and Dynamical Evolution,
Torino, ITALY, OCT 10-15, 2010},
abstract = {The science of extra-solar planets is one of the most rapidly changing
areas of astrophysics and since 1995 the number of planets known
has increased by almost two orders of magnitude. A combination of
ground-based surveys and dedicated space missions has resulted in
560-plus planets being detected, and over 1200 that await confirmation.
NASA's Kepler mission has opened up the possibility of discovering
Earth-like planets in the habitable zone around some of the 100,000
stars it is surveying during its 3 to 4-year lifetime. The new ESA's
Gain mission is expected to discover thousands of new planets around
stars within 200 parsecs of the Sun. The key challenge now is moving
on from discovery, important though that remains, to characterisation:
what are these planets actually like, and why are they as they are?
In the past ten years, we have learned how to obtain the first spectra
of exoplanets using transit transmission and emission spectroscopy.
With the high stability of Spitzer, Hubble, and large ground-based
telescopes the spectra of bright close-in massive planets can be
obtained and species like water vapour, methane, carbon monoxide
and dioxide have been detected. With transit science came the first
tangible remote sensing of these planetary bodies and so one can
start to extrapolate from what has been learnt from Solar System
probes to what one might plan to learn about their faraway siblings.
As we learn more about the atmospheres, surfaces and near-surfaces
of these remote bodies, we will begin to build up a clearer picture
of their construction, history and suitability for life. The Exoplanet
Characterisation Observatory, EChO, will be the first dedicated mission
to investigate the physics and chemistry of Exoplanetary Atmospheres.
By characterising spectroscopically more bodies in different environments
we will take detailed planetology out of the Solar System and into
the Galaxy as a whole. EChO has now been selected by the European
Space Agency to be assessed as one of four M3 mission candidates.},
doi = {10.1017/S1743921311020448},
journal = {IAU Symposium Proc. Series}
}
@article{11AsLeYu.ZIF,
pdf = {./pdf/11AsLeYu.pdf},
author = {Assfour, Bassem and Leoni, Stefano and Yurchenko, Sergei and Seifert,
Gotthard},
title = {Hydrogen storage in zeolite imidazolate frameworks. A multiscale
theoretical investigation},
journal = {Int. J. Hydrog. Energy},
year = {2011},
volume = {36},
pages = {6005-6013},
abstract = {A multiscale approach is used to investigate the hydrogen adsorption
in nanoporous Zeolite Imidazolate Frameworks (ZIFs) on varying geometries
and organic linkers. Ab initio calculations are performed at the
MP2 level to obtain correct interaction energies between hydrogen
molecules and the ZIF structures. Subsequently, classical grand canonical
Monte-Carlo (GCMC) simulations are carried out to obtain the hydrogen
uptake of ZIFs at different thermodynamic conditions of pressure
and temperature. Copyright (C) 2011, Hydrogen Energy Publications,
LLC. Published by Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.ijhydene.2011.02.044}
}
@article{11BuZoPo.H2O,
pdf = {./pdf/11BuZoPo.pdf},
author = {Bubukina, I. I. and Zobov, N. F. and Polyansky, O. L. and Shirin,
S. V. and Yurchenko, S. N.},
title = {Optimized semiempirical potential energy surface for {H$_2^{16}$O} up
to 26000 {cm$^{-1}$}},
year = {2011},
volume = {110},
pages = {160-166},
abstract = {A semiempirical potential energy surface is obtained for the major
isotopologue of the water molecule H-2 O-16 that allows the vibration-rotation
energy levels in the range of 0-26000 {cm$^{-1}$} to be calculated with
an accuracy almost equal to the average experimental accuracy of
measurements in the infrared and visible ranges. Variational calculations
using this potential energy surface reproduce the experimental energy
values of more than 1500 vibration-rotation levels of H-2 O-16 with
the total angular momentum quantum number J = 0, 2, and 5 in the
indicated range with a standard deviation of 0.022 {cm$^{-1}$}. The potential
was obtained by optimizing a starting ab initio surface using a combination
of two approaches, i.e., (1) the multiplication of the starting ab
initio surface by a morphing function whose parameters were optimized
and (2) the optimization of parameters of the ab initio surface using
both the experimental values of energy levels and the results of
quantum-chemical electronic structure calculations.},
doi = {10.1134/S0030400X11020032},
journal = {Opt. Spectrosc.}
}
@inproceedings{11LuTiBu.0722-conf,
author = {Lucas, P. W. and Tinney, C. G. and Burningham, Ben and Leggett, S.
K. and Pinfield, David J. and Smart, Richard and Jones, Hugh R. A.
and Marocco, Federico and Barber, Robert J. and Yurchenko, Sergei
N. and Tennyson, Jonathan and Ishii, Miki and Tamura, Motohide and
Day-Jones, Avril C. and Adamson, Andrew and Allard, France and Homeier,
Derek},
title = {A Very Cool, Very Nearby Brown Dwarf Hiding in the Galactic Plane},
booktitle = {16$^{\rm TH}$ Cambridge Workshop on Cool Stars, Stellar Systems and the Sun},
year = {2011},
editor = {JohnsKrull, CMJ and Browning, MK and West, AA},
volume = {448},
series = {Astronomical Society of the Pacific Conference Series},
pages = {339-346},
note = {16th Cambridge Workshop on Cool Stars, Stellar Systems and the Sun,
Univ Washington, Seattle, WA, AUG 28-SEP 03, 2010},
abstract = {The UKIDSS Galactic Plane Survey (GPS) has provided near infrared
data on several hundred million sources, most of which is now world
public. We report the discovery of a very cool, isolated brown dwarf,
UGPS 0722-05, which was identified as the sole candidate late T dwarf
in the 6th Data Release via a simple SQL query, followed by inspection
of a handful of images. The near-infrared spectrum UGPS 0722-05 displays
deeper H2O and CH4 troughs than the coolest T dwarfs previously known,
so we provisionally classify it as a T10 dwarf. The distance is measured
by trigonometric parallax as d=4.1(-0.5)(+0.6) pc, making it the
closest known isolated brown dwarf. With the aid of Spitzer/IRA C
we measure H-{[}4.5] = 4.71, which is redder than all previously
known T dwarfs except the peculiar T7.5 dwarf SDSS J1416+13B, which
is thought to be warmer and more luminous than UGPS 0722-05. We estimate
that UGPS 0722-05 has T-eff=520 +/- 40 K. We place this discovery
in the context of other recent discoveries from the UKIDSS Large
Area Survey and note that there appears to be a deficit of late T
dwarfs in the local field relative to predictions based on the IMF
measured in young clusters. We comment on possible explanations for
this.},
isbn = {978-1-58381-776-6}
}
@article{10YaYuPa.NH3,
pdf = {./pdf/10YaYuPa.pdf},
author = {Yachmenev, Andrey and Yurchenko, Sergei N. and Paidarova, Ivana and
Jensen, Per and Thiel, Walter and Sauer, Stephan P. A.},
title = {Thermal averaging of the indirect nuclear spin-spin coupling constants
of ammonia: The importance of the large amplitude inversion mode},
journal = {J. Chem. Phys.},
year = {2010},
volume = {132},
pages = {114305},
abstract = {Analytic internal-coordinate representations are reported for two
accurate ab initio spin-spin coupling surfaces of the ammonia molecule,
(1)J ((15)N,H) and (2)J(H,H). Calculations were carried out at the
level of the second-order polarization propagator approximation involving
coupled-cluster singles and doubles amplitudes (CCSD) and using a
large specialized basis set, for a total of 841 different geometries
corresponding to 2523 distinct points on the (1)J ((15)N,H) and (2)J(H,H)
surfaces. The results were fitted to power series expansions truncated
after the fourth-order terms. While the one-bond nitrogen-hydrogen
coupling depends more on the internuclear distance, the geminal hydrogen-hydrogen
coupling exhibits a pronounced dependence on the bond angle. The
spin-spin parameters are first vibrationally averaged, using vibrational
wave functions obtained variationally from the TROVE computer program
with a CCSD(T) based potential energy surface, for ammonia and its
various deuterated isotopologues. The vibrationally averaged quantities
are then thermally averaged to give values of the couplings at absolute
temperatures of 300 and 600 K. We find that the nuclear-motion corrections
are rather small. The computed one-bond couplings and their minute
isotope effects are in excellent agreement with the experimental
values.},
doi = {10.1063/1.3359850},
journal-iso = {J. Chem. Phys.}
}
@article{10YuCaYa.SbH3,
pdf = {./pdf/10YuCaYa.pdf},
author = {Yurchenko, Sergei N. and Carvajal, Miguel and Yachmenev, Andrey and
Thiel, Walter and Jensen, Per},
title = {A theoretical-spectroscopy, ab initio-based study of the electronic
ground state of {$^{121}$SbH$_3$}},
journal = {J. Quant. Spectrosc. Radiat. Transf.},
year = {2010},
volume = {111},
pages = {2279-2290},
abstract = {For the stibine isotopologue (SbH3)-Sb-121, we report improved theoretical
calculations of the vibrational energies below 8000 cm- and simulations
of the rovibrational spectrum in the 0-8000 {cm$^{-1}$} region. The calculations
are based on a refined ab initio potential energy surface and on
a new dipole moment surface obtained at the coupled cluster CCSD(T)
level. The theoretical results are compared with the available experimental
data in order to validate the ab initio surfaces and the TROVE computational
method {[}Yurchenko SN, Thiel vv, Jensen P.J mol Spectrosc 2007;245:126-40]
for calculating rovibrational energies and simulating rovibrational
spectra of arbitrary molecules in isolated electronic states. A number
of predicted vibrational energies of (SbH3)-Sb-121 are provided in
order to stimulate new experimental investigations of stibine. The
localmode character of the vibrations in stibine is demonstrated
through an analysis of the results in terms of local-mode theory.
(C) 2010 Elsevier Ltd. All rights reserved.},
doi = {10.1016/j.jqsrt.2010.03.008}
}
@article{10LuTiBu.0722,
pdf = {./pdf/10LuTiBu.pdf},
author = {Lucas, P. W. and Tinney, C. G. and Burningham, Ben and Leggett, S.
K. and Pinfield, David J. and Smart, Richard and Jones, Hugh R. A.
and Marocco, Federico and Barber, Robert J. and Yurchenko, Sergei
N. and Tennyson, Jonathan and Ishii, Miki and Tamura, Motohide and
Day-Jones, Avril C. and Adamson, Andrew and Allard, France and Homeier,
Derek},
title = {The discovery of a very cool, very nearby brown dwarf in the {Galactic}
plane},
journal = {MNRAS},
year = {2010},
volume = {408},
pages = {L56-L60},
abstract = {We report the discovery of a very cool, isolated brown dwarf, UGPS
0722-05, with the United Kingdom Infrared Telescope Deep Sky Survey
(UKIDSS) Galactic Plane Survey. The near-infrared spectrum displays
deeper H2O and CH4 troughs than the coolest known T dwarfs and an
unidentified absorption feature at 1.275 mu m. We provisionally classify
the object as a T10 dwarf but note that it may in future come to
be regarded as the first example of a new spectral type. The distance
is measured by trigonometric parallax as d = 4.1(-0.5)(+0.6) pc,
making it the closest known isolated brown dwarf. With the aid of
Spitzer/Infrared Array Camera (IRAC) we measure H - {[}4.5] = 4.71.
It is the coolest brown dwarf presently known - the only known T
dwarf that is redder in H - {[}4.5] is the peculiar T7.5 dwarf SDSS
J1416+13B, which is thought to be warmer and more luminous than UGPS
0722-05. Our measurement of the luminosity, aided by Gemini/T-ReCS
N-band photometry, is L = 9.2 +/- 3.1 x 10(-7) L-circle dot. Using
a comparison with well-studied T8.5 and T9 dwarfs we deduce T-eff
= 520 +/- 40 K. This is supported by predictions of the Saumon \&
Marley models. With apparent magnitude J = 16.52, UGPS 0722-05 is
the brightest of the similar to 90 T dwarfs discovered by UKIDSS
so far. It offers opportunities for future study via high-resolution
near-infrared spectroscopy and spectroscopy in the thermal infrared.},
doi = {10.1111/j.1745-3933.2010.00927.x}
}
@article{10VoTeTo.HDO,
pdf = {./pdf/10VoTeTo.pdf},
author = {Voronin, B. A. and Tennyson, J. and Tolchenov, R. N. and Lugovskoy,
A. A. and Yurchenko, S. N.},
title = {A high accuracy computed line list for the {HDO} molecule},
journal = {MNRAS},
year = {2010},
volume = {402},
pages = {492-496},
abstract = {A computed list of HD16O infrared transition frequencies and intensities
is presented. The list, VTT, was produced using a discrete variable
representation two-step approach for solving the rotation-vibration
nuclear motions. The VTT line list contains almost 700 million transitions
and can be used to simulate spectra of mono-deuterated water over
the entire temperature range that are of importance for astrophysics.
The line list can be used for deuterium-rich environments, such as
the atmosphere of Venus, and to construct a possible `deuterium test'
to distinguish brown dwarfs from planetary mass objects.},
doi = {10.1111/j.1365-2966.2009.15904.x}
}
@article{10YaYuJe.HSOH,
pdf = {./pdf/10YaYuJe.pdf},
author = {Yachmenev, Andrey and Yurchenko, Sergei N. and Jensen, Per and Baum,
Oliver and Giesen, Thomas F. and Thiel, Walter},
title = {Theoretical rotation-torsion spectra of {HSOH}},
journal = {Phys. Chem. Chem. Phys.},
year = {2010},
volume = {12},
pages = {8387-8397},
abstract = {Rotation-torsion spectra of HSOH, involving the vibrational ground
state and the fundamental torsional state, have been simulated at
T = 300 K. The simulations are carried out with the variational computer
program TROVE in conjunction with recently reported ab initio potential
energy and electric dipole moment surfaces. HSOH is a near-prolate-symmetric
top at equilibrium and the simulated spectra are of perpendicular-band-type
with strong R-branch and Q-branch transitions. Recently, an anomalous
(b-type-transition)/(c-type-transition) intensity ratio in the vibrational-ground-state
(r)Q(Ka)-branches of HSOH has been experimentally observed. Our calculations
reproduce correctly the anomaly and show that it originates in the
large-amplitude torsional motion of HSOH. We analyze our theoretical
results in order to explain the effect and to provide unambiguous
(b/c)-type-transition assignments.},
doi = {10.1039/c002803g}
}
@article{09YuOvTh.SbH3,
pdf = {./pdf/09YuOvTh.pdf},
author = {Yurchenko, Sergei N. and Ovsyannikov, Roman I. and Thiel, Walter
and Jensen, Per},
title = {Rotation-vibration energy cluster formation in {XH$_2$D} and {XHD$_2$} molecules
({X} = {Bi}, {P}, and {Sb})},
journal = {J. Mol. Spectrosc.},
year = {2009},
volume = {256},
pages = {119-127},
abstract = {We investigate theoretically the energy cluster formation in highly
excited rotational states of several pyramidal XH2D and XHD2 molecules
(X = Bi, P, and Sb) by calculating, in a variational approach, the
rotational energy levels in the vibrational ground states of these
species for J <= 70. We show that at high J the calculated energy
levels of the di-deuterated species XHD2 exhibit distinct fourfold
cluster patterns highly similar to those observed for H2X molecules.
We conclude from eigenfunction analysis that in the energy cluster
states, the XHD2 molecule rotates about a so-called localization
axis which is approximately parallel to one of the X-D bonds. For
the mono-deuterated XH2D isotopologues. the rotational spectra are
found to have a simple rigid-rotor structure with twofold Clusters.
(C) 2009 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2009.03.001}
}
@article{09YuYaTh.HSOH,
pdf = {./pdf/09YuYaTh.pdf},
author = {Yurchenko, Sergei N. and Yachmenev, Andrey and Thiel, Walter and
Baum, Oliver and Giesen, Thomas F. and Melnikov, Vladlen V. and Jensen,
Per},
title = {An ab initio calculation of the vibrational energies and transition
moments of {HSOH}},
journal = {J. Mol. Spectrosc.},
year = {2009},
volume = {257},
pages = {57-65},
abstract = {We report new ab initio potential energy and dipole moment surfaces
for the electronic ground state of HSOH, calculated by the CCSD(T)
method (coupled cluster theory with single and double substitutions
and a perturbative treatment of connected triple excitations) with
augmented correlation-consistent basis sets up to quadruple-zeta
quality, aug-cc-pV(Q+d)Z. The energy range covered extends up to
20000 cm (1) above equilibrium. Parameterized analytical functions
have been fitted through the ab initio points. Based on the analytical
potential energy and dipole moment surfaces obtained, vibrational
term values and transition moments have been calculated by means
of the variational program TROVE. The theoretical term values for
the fundamental levels mSH (SH-stretch) and nu(OH) (OH-stretch),
the intensity ratio of the corresponding fundamental bands, and the
torsional splitting in the vibrational ground state are in good agreement
with experiment. This is evidence for the high quality of the potential
energy surface. The theoretical results underline the importance
of vibrational averaging, and they allow us to explain extensive
perturbations recently found experimentally in the SH-stretch fundamental
band of HSOH. (C) 2009 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2009.06.010}
}
@article{09YuBaYa.NH3,
pdf = {./pdf/09YuBaYa.pdf},
author = {Yurchenko, Sergei N. and Barber, Robert J. and Yachmenev, Andrey
and Thiel, Walter and Jensen, Per and Tennyson, Jonathan},
title = {A Variationally Computed {$T$=300 K} Line List for {NH$_3$}},
journal = {J. Phys. Chem. A},
year = {2009},
volume = {113},
pages = {11845-11855},
abstract = {Calculations are reported on the rotation-vibration energy levels
of ammonia with associated transition intensities. A potential energy
surface obtained from coupled cluster CCSD(T) calculations and subsequent
fitting against experimental data is further refined by a slight
adjustment of the equilibrium geometry, which leads to a significant
improvement in the rotational energy level structure. A new accurate
ab initio dipole moment surface is determined at the frozen core
CCSD(T)/aug-cc-pVQZ level. The calculation of an extensive ammonia
line list necessitates a number of algorithmic improvements in the
program TROVE that is used for the variational treatment of nuclear
motion. Rotation-vibration transitions for (NH3)-N-14 involving states
with energies up to 12000 {cm$^{-1}$} and rotational quantum number J
= 20 are calculated. This gives 3.25 million transitions between
184400 energy levels. Comparisons show good agreement with data in
the HITRAN database but suggest that HITRAN is missing significant
ammonia absorptions, particularly in the near-infrared.},
doi = {10.1021/jp9029425}
}
@article{09OvJeTr.method,
pdf = {./pdf/09OvJeTr.pdf},
journal = {Opt. Spectrosc.},
author = {Ovsyannikov, R. I. and Jensen, P. and Tretyakov, M. Yu. and Yurchenko,
S. N.},
title = {On the use of the finite difference method in a calculation of vibration-rotation
energies},
year = {2009},
volume = {107},
pages = {221-227},
abstract = {The use of the finite difference method to obtain a Taylor series
expansion of a potential energy function for a subsequent calculation
of the rovibration energies of molecules is considered. A method
is proposed that allows the stability of a finite-difference scheme
to be increased against the computational inaccuracy upon numerical
expansion of a multidimensional potential energy function into a
high-order Taylor series. The method is based on the successive elimination
of calculated expansion coefficients of a higher order in calculating
the lower-order coefficients by the finite difference method. The
approach is illustrated for the example of the CO and H(2)S molecules.},
doi = {10.1134/S0030400X09080104}
}
@article{08YuThCa.NH3+,
pdf = {./pdf/08YuThCa.pdf},
author = {Yurchenko, Sergei N. and Thiel, Walter and Carvajal, Miguel and Jensen,
Per},
title = {Ab initio potential energy surface, electric-dipole moment, polarizability
tensor, and theoretical rovibrational spectra in the electronic ground
state of {$^{14}$NH$_3^+$}},
journal = {Chem. Phys.},
year = {2008},
volume = {346},
pages = {146-159},
abstract = {We report the calculation of a six-dimensional CCSD(T)/aug-cc-pVQZ
potential energy surface for the electronic ground state of NH3+
together with the corresponding CCSD(T)/aug-cc-pVTZ dipole moment
and polarizability surface of (NH3+)-N-14. These electronic properties
have been computed on a large grid of molecular geometries. A number
of newly calculated band centers are presented along with the associated
electric-dipole transition moments. We further report the first calculation
of vibrational matrix elements of the polarizability tensor components
for (NH3+)-N-14; these matrix elements determine the intensities
of Raman transitions. In addition, the rovibrational absorption spectra
of the nu(2), nu(3), nu(4), 2 nu(2) - nu(2), and nu(2) + nu(3) -
nu(2) bands have been simulated. (C) 2008 Elsevier B.V. All rights
reserved.},
doi = {10.1016/j.chemphys.2008.01.052}
}
@article{08BaKoRi.HSOH,
pdf = {./pdf/08BaKoRi.pdf},
author = {Baum, Oliver and Koerber, Monika and Ricken, Oliver and Winnewisser,
Gisbert and Yurchenko, Sergei N. and Schlemmer, Stephan and Yamada,
Koichi M. T. and Giesen, Thomas F.},
title = {The rotational spectrum of {H$^{32}$SOH} and {H$^{34}$SOH} above 1 {THz}},
journal = {J. Chem. Phys.},
year = {2008},
volume = {129},
pages = {224312},
abstract = {Accurate spectral data of (HSOH)-S-32 and (HSOH)-S-34 at 1.3 THz were
recorded using a synthesizer based multiplier spectrometer. The spectra
were analyzed together with data from an earlier study which contain
measurements at 1.9 THz. The combination of both data sets allows
to determine experimentally the tunneling splitting of energy levels
with K-a = 4 and 5 for the first time. The obtained results are essential
to test a novel model on torsional tunneling splitting in HSOH. Transitions
with K-a= 1 <- 0, K-a = 2 <- 1, and K-a = 3 <- 2 all exhibit strong
c-type and somewhat weaker b-type transitions. In contrary, transitions
with K-a = 4 <- 3 display only c-type but no b-type transitions.
The absence of b-type transitions is completely unexpected and yet
not well understood. For the (HSOH)-S-34 isotopolog the data set
has been substantially extended by the new measurements of (r)Q(3)-branch
transitions at 1.3 THz. Based on the new data the accuracy of the
H34SOH molecular parameters has been significantly improved. c 2008
American Institute of Physics. {[}DOI: 10.1063/1.3034741]},
doi = {10.1063/1.3034741}
}
@article{08OvMeTh.HSOH,
pdf = {./pdf/08OvMeTh.pdf},
author = {Ovsyannikov, Roman I. and Melnikov, Vladlen V. and Thiel, Walter
and Jensen, Per and Baum, Oliver and Giesen, Thomas F. and Yurchenko,
Sergei N.},
title = {Theoretical rotation-torsion energies of {HSOH}},
journal = {J. Chem. Phys.},
year = {2008},
volume = {129},
pages = {154314},
abstract = {The rotation-torsion energies in the electronic ground state of HSOH
are obtained in variational calculations based on a newly computed
ab initio CCSD(T)/aug-cc-pV(Q+d)Z potential energy surface. Using
the concept of the reaction path Hamiltonian, as implemented in the
program TROVE (theoretical rovibrational energies), the rotation-vibration
Hamiltonian is expanded around geometries on the torsional minimum
energy path of HSOH. The calculated values of the torsional splittings
are in excellent agreement with experiment; the root-mean-square
(rms) deviation is 0.0002 cm(-1) for all experimentally derived splittings
(with J <= 40 and K(a)<= 4). The model provides reliable predictions
for splittings not yet observed. The available experimentally derived
torsion-rotation term values (with J <= 40 and K(a)<= 4) are reproduced
ab initio with an rms deviation of 1.2 cm(-1) (0.7 cm(-1) for J <=
20), which is improved to 1.0 cm(-1) (0.07 cm(-1) for J <= 20) in
an empirical adjustment of the bond lengths at the planar trans configuration.
The theoretical torsional splittings of HSOH are analyzed in terms
of an existing semiempirical model for the rotation-torsion motion.
The analysis explains the irregular variation of the torsional splittings
with K(a) that has been observed experimentally. (C) 2008 American
Institute of Physics. {[}DOI: 10.1063/1.2992050]},
doi = {10.1063/1.2992050}
}
@article{08OvThYu1.PH3.JCP,
pdf = {./pdf/08OvThYu1.pdf},
author = {Ovsyannikov, Roman I. and Thiel, Walter and Yurchenko, Sergei N.
and Carvajal, Miguel and Jensen, Per},
title = {Vibrational energies of {PH$_3$} calculated variationally at the complete
basis set limit},
journal = {J. Chem. Phys.},
year = {2008},
volume = {129},
pages = {044309},
abstract = {The potential energy surface for the electronic ground state of {PH$_3$}
was calculated at the CCSD(T) level using aug-cc-pV(Q+d)Z and aug-cc-pVQZ
basis sets for P and H, respectively, with scalar relativistic corrections
included. A parametrized function was fitted through these ab initio
points, and one parameter of this function was empirically adjusted.
This analytical PES was employed in variational calculations of vibrational
energies with the newly developed program TROVE. The convergence
of the calculated vibrational energies with increasing vibrational
basis set size was improved by means of an extrapolation scheme analogous
to the complete basis set limit schemes used in ab initio electronic
structure calculations. The resulting theoretical energy values are
in excellent agreement with the available experimentally derived
values. (C) 2008 American Institute of Physics.},
doi = {10.1063/1.2956488}
}
@article{08YuVoTo.HDO,
pdf = {./pdf/08YuVoTo.pdf},
author = {Yurchenko, S. N. and Voronin, B. A. and Tolchenov, R. N. and Doss,
N. and Naumenko, O. V. and Thiel, W. and Tennyson, Jonathan},
title = {Potential energy surface of {HDO} up to 25 000 {cm$^{-1}$}},
journal = {J. Chem. Phys.},
year = {2008},
volume = {128},
pages = {044312},
abstract = {A new spectroscopically determined potential energy surface (PES)
for (HDO)-O-16 is presented. This surface is constructed by adjusting
the high accuracy ab initio PES of Polyansky {[}Science 299, 539
(2003)] by fitting to both published experimental data and our still
unpublished data. This refinement used experimentally derived term
values up to 25 000 {cm$^{-1}$} and with J <= 8: a data set of 3478 energy
levels once some levels with ambiguous assignment is excluded. To
improve the extrapolation properties of the empirical PES, the restraint
that the resulting PESs remain close to the ab initio surface was
imposed. The new HDO\_07 PES reproduces the experimental data, including
high J levels not included in the fit, with a root mean square error
of 0.035 {cm$^{-1}$}. Predictions for rotation-vibration term values up
to J=12 are made.},
doi = {10.1063/1.2806165}
}
@article{08OvThYu.PH3,
pdf = {./pdf/08OvThYu.pdf},
author = {Ovsyannikov, Roman I. and Thiel, Walter and Yurchenko, Sergei N.
and Carvajal, Miguel and Jensen, Per},
title = {{{PH$_3$} revisited: Theoretical transition moments for the vibrational
transitions below 7000 {cm$^{-1}$}}},
journal = {J. Mol. Spectrosc.},
year = {2008},
volume = {252},
pages = {121-128},
abstract = {We present here an extensive list of theoretical vibrational transition
moments for the electronic ground state of {PH$_3$}, covering all transitions
with significant intensities in the wavenumber region below 7000
{cm$^{-1}$}. This work complements, and uses a potential energy surface
from, our recent calculation of vibrational term values for {PH$_3$}
{[}R.I. Ovsyannikov, W. Thiel, S.N. Yurchenko, M. Carvajal, P. Jensen,
J. Chem. Phys. 129 (2008) 044309] and it extends, and uses a dipole
moment surface from, our previous work on {PH$_3$} intensities {[}S.N.
Yurchenko, M. Carvajal, W. Thiel, P. Jensen, J. Mol. Spectrosc. 239
(2006) 71-87]. Owing to an improved potential energy surface, the
transition-moment results of the present work constitute a significant
improvement over our previous work. The quality of the reproduction
of the available experimental data suggests that we are approaching
a situation where theoretical calculations of intensity information
can compete with, and possibly in some cases replace, experimental
determinations of intensities for small molecules. We demonstrate
that the theoretical intensity results of the present work are in
accordance with the predictions of local-mode theory. (C) 2008 Elsevier
Inc. All rights reserved.},
doi = {10.1016/j.jms.2008.07.005}
}
@article{07YuThJe.method,
pdf = {./pdf/07YuThJe.pdf},
author = {Yurchenko, Sergei N. and Thiel, Walter and Jensen, Per},
title = {Theoretical {ROV}ibrational Energies ({TROVE}): A robust numerical
approach to the calculation of rovibrational energies for polyatomic
molecules},
journal = {J. Mol. Spectrosc.},
year = {2007},
volume = {245},
pages = {126-140},
abstract = {We present a new computational method with associated computer program
TROVE (Theoretical ROVibrational Energies) to perform variational
calculations of rovibrational energies for general polyatomic molecules
of arbitrary structure in isolated electronic states. The (approximate)
nuclear kinetic energy operator is represented as an expansion in
terms of internal coordinates. The main feature of the computational
scheme is a numerical construction of the kinetic energy operator,
which is an integral part of the computation process. Thus the scheme
is self-contained, i.e., it requires no analytical pre-derivation
of the kinetic energy operator. It is also general, since it can
be used in connection with any internal coordinates. The method represents
an extension of our model for pyramidal XY3 molecules reported previously
{[}S.N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J.J. Zheng, W.
Thiel, Mol. Phys. 103 (2005) 359]. Non-rigid molecules are treated
in the Hougen-Bunker-Johns approach {[}J.T. Hougen, P.R. Bunker,
J.W.C. Johns, J. Mol. Spectrosc. 34 (1970) 136]. In this case, the
variational calculations employ a numerical finite basis representation
for the large-amplitude motion using basis functions that are generated
by Numerov-Cooley integration of the appropriate one-dimensional
Schrodinger equation. (c) 2007 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2007.07.009}
}
@article{07BuKrYu.CH2+,
pdf = {./pdf/07BuKrYu.pdf},
author = {Bunker, P. R. and Kraemer, W. P. and Yurchenko, S. N. and Thiel,
W. and Neese, C. F. and Gottfried, J. L. and Jensen, Per},
title = {{New potential energy surfaces for the {$\tilde{X}$} and {$\tilde{A}$}
states of {CH$_2^+$}}},
journal = {Mol. Phys.},
year = {2007},
volume = {105},
pages = {1369-1376},
abstract = {We report new ab initio calculations of the three-dimensional potential
energy surfaces for the Renner-effect coupled (Chi) over tilde (2)Alpha(1)
ground electronic state and (Alpha) over tilde (2)Beta(1) first excited
electronic state of the CH2+ molecule. We also make an ab initio
calculation of the spin-orbit coupling surface A(SO)(r(12), r(32),
rho) between these states. Using these ab initio surfaces in our
computer program RENNER, we calculate term values and absorption
line intensities, and compare with recently observed high resolution
spectra. Adjusting two parameters in the potential surfaces we are
able to achieve satisfactory agreement with the experimental results
except for those that involve the (Alpha) over tilde state ( v(2)(linear)=
8, l=1) vibronic level. The implication of this disagreement is discussed.},
doi = {10.1080/00268970701344534}
}
@article{06JaBuZa,
pdf = {./pdf/06JaBuZa.pdf},
author = {Jakubek, Z. J. and Bunker, P. R. and Zachwieja, M. and Nakhate, S. G. and
Simard, B. and Yurchenko, S. N. and Thiel, W. and Jensen, P.},
title = {{A dispersed fluorescence and ab initio investigation of the {$\tilde{X}^2 B_1$}
and {$\tilde{A}^2 A_1$} electronic states of the {PH$_2$} molecule}},
journal = {J. Chem. Phys.},
year = {2006},
volume = {124},
pages = {094306},
abstract = {In this work, the (X) over tilde B-2(1) and (A) over tilde (2)A(1)
electronic states of the phosphino (PH2) free radical have been studied
by dispersed fluorescence and ab initio methods. PH2 molecules were
produced in a molecular free-jet apparatus by laser vaporizing a
silicon rod in the presence of phosphine (PH3) gas diluted in helium.
The laser-induced fluorescence, from the excited (A) over tilde (2)A(1)
electronic state down to the ground electronic state, was dispersed
and analyzed. Ten (upsilon(1)upsilon(2)upsilon(3)) vibrationally
excited levels of the ground electronic state, with upsilon(1)<=
2, upsilon(2)<= 6, and upsilon(3)=0, have been observed. Ab initio
potential-energy surfaces for the (X) over tilde B-2(1) and (A) over
tilde (2)A(1) electronic states have been calculated at 210 points.
These two states correlate with a (2)Pi(u) state at linearity and
they interact by the Renner-Teller coupling and spin-orbit coupling.
Using the ab initio potential-energy surfaces with our RENNER computer
program system, the vibronic structure and relative intensities of
the (A) over tilde (2)A(1)->(X) over tilde B-2(1) emission band system
have been calculated in order to corroborate the experimental assignments.},
doi = {10.1063/1.2168155}
}
@article{06YuCaTh.PH3,
pdf = {./pdf/06YuCaTh.pdf},
author = {Yurchenko, Sergei N. and Carvajal, Miguel and Thiel, Walter and Jensen,
Per},
title = {{Ab initio dipole moment and theoretical rovibrational intensities
in the electronic ground state of {PH$_3$}}},
journal = {J. Mol. Spectrosc.},
year = {2006},
volume = {239},
pages = {71-87},
abstract = {We report a six-dimensional CCSD(T)/aug-cc-pVTZ dipole moment surface
for the electronic ground state of {PH$_3$} computed ab initio on a large
grid of 10080 molecular geometries. Parameterized, analytical functions
are fitted through the ab initio data, and the resulting dipole moment
functions are used, together with a potential energy function determined
by refining an existing ab initio surface in fittings to experimental
wavenumber data, for simulating absorption spectra of the first three
polyads of {PH$_3$}, i-e-, (v(2), v(4)), (v(1), v(3),2v(2), 2v(4), v(2)
+ v(4)), and (v(1) + v(2), v(3) + v(2), v(1) + v(4), v(3) + v(4),
2v(2) + v(4), v(2) + 2v(4), 3v(2), 3v(4)). The resulting theoretical
transition moments show excellent agreement with experiment. A line-by-line
comparison of the simulated intensities of the v(2)/v(4) band system
with 955 experimental intensity values reported by Brown et a]. {[}L.R.
Brown, R.L. Sams, I. Kleiner, C. Cottaz, L. Sagui, J. Mol. Spectrosc.
215 (2002) 178-203] gives an average absolute percentage deviation
of 8.7\% (and a root-mean-square deviation of 0.94 cm(-1) for the
transition wavenumbers). This is very remarkable since the calculations
rely entirely on ab initio dipole moment surfaces and do not involve
any adjustment of these surfaces to reproduce the experimental intensities.
Finally, we predict the line strengths for transitions between so-called
cluster levels (near-degenerate levels formed at high rotational
excitation) for J up to 60. (c) 2006 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2006.06.001}
}
@article{06YuThJe1.SbH3,
pdf = {./pdf/06YuThJe1.pdf},
author = {Yurchenko, Sergel N. and Thiel, Walter and Jensen, Per},
title = {{Rotational energy cluster formation in {XY$_3$} molecules: Excited vibrational
states of {BiH$_3$} and {SbH$_3$}}},
journal = {J. Mol. Spectrosc.},
year = {2006},
volume = {240},
pages = {174-187},
abstract = {Previous theoretical work on energy cluster formation at high rotational
excitation in the vibrational ground state Of {PH$_3$} {[}S.N. Yurchenko,
W. Thiel, S. Patchkovskii, P. Jensen, Phys. Chem. Chem. Phys. 7 (2005)
573] is extended to BiH3 and SbH3. By means of variational calculations
of the rotation-vibration energies based on ab initio potential energy
surfaces, we analyze the rotational energy clustering of BiH3 and
SbH3 at J <= 70 for a number of vibrational states. We show that
BiH3 and SbH3, with their pronounced local mode behaviour, exhibit
cluster formation already at moderate rotational excitation. In addition,
owing to its quasi-spherical-top character, BiH3 undergoes an imperfect
bifurcation at high J. This gives rise to an energy Cluster type
not present in {PH$_3$} and SbH3. We present a semi-classical approach
to the construction of the rotational energy surfaces for vibrationally
excited states. (c) 2006 Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2006.10.002}
}
@article{06YuThJe.PH2,
pdf = {./pdf/06YuThJe.pdf},
author = {Yurchenko, S. N. and Thiel, W. and Jensen, Per and Bunker, P. R.},
title = {{Rotation-vibration energy level clustering in the {$\tilde{X}^2 B_1$}
ground electronic state of {PH$_2$}}},
journal = {J. Mol. Spectrosc.},
year = {2006},
volume = {239},
pages = {160-173},
abstract = {We use previously determined potential energy surfaces for the Renner-coupled
(XB1)-B-2 and A(2)A(1) electronic states of the phosphino (PH2) free
radical in a calculation of the energies and wavefunctions of highly
excited rotational and vibrational energy levels of the X state.
We show how spin-orbit coupling, the Renner effect, rotational excitation,
and vibrational excitation affect the clustered energy level patterns
that occur. We consider both 4-fold rotational energy level clustering
caused by centrifugal distortion, and vibrational energy level pairing
caused by local mode behaviour. We also calculate ab initio dipole
moment surfaces for the X and A states, and the X - A transition
moment surface, in order to obtain spectral intensities. (c) 2006
Elsevier Inc. All rights reserved.},
doi = {10.1016/j.jms.2006.07.002}
}
@article{06BuGuJa.SiNSi,
pdf = {./pdf/06BuGuJa.pdf},
author = {Bunker, P. R. and Guerout, R. and Jakubek, Z. J. and Jensen, Per
and Yurchenko, S. N.},
title = {{The rovibronic energies of the {SiNSi} radical in its {$\tilde{X}^2 \Pi_g$}
electronic state}},
journal = {J. Molec. Struct. (THEOCHEM)},
year = {2006},
volume = {795},
pages = {9-13},
abstract = {We present the results of a calculation of the rovibronic energies
of the SiNSi radical in its (Chi) over tilde (2)Pi(g) electronic
ground state. At bent geometries, the electronic degeneracy is split
to give a lower state of A(2) symmetry and an upper state of B-2
symmetry; each state-is linear at equilibrium. The rovibronic calculation
involves consideration of the Renner effect, and we initially made
the calculation using ab initio A(2) and B-2 potential surfaces.
The term values obtained were of help in making vibronic assignments
in a newly obtained spectrum of the molecule. Having vibronically
assigned the spectrum, we refined the potentials in a fitting to
the vibronic term value separations. The optimized potentials allow
us, in principle, to predict all rovibronic energies of the (Chi)
over tilde (2)Pi(g) state. (c) 2006 Elsevier B.N. All rights reserved.},
doi = {10.1016/j.molstruc.2006.02.014}
}
@inproceedings{06YuZhTh.method,
pdf = {./pdf/06YuZhTh.pdf},
author = {Yurchenko, Sergei N. and Zheng, Jingjing and Thiel, Walter and Carvajal,
Miguel and Lin, Hai and Jensen, Per},
title = {{Theoretical quantitative spectroscopy: Computer simulation of molecular
spectra}},
booktitle = {Remote Sensing of the Atmosphere for Envrionmental Security},
year = {2006},
editor = {Perrin, A and SariZizi, NB and Demaison, J},
series = {Nato Science for Peace and Security Series C - Environmental Security},
pages = {171-183},
note = {NATO Advanced Research Workshop on Remote Sensing of the Atmosphere
for Environmental Security, Rabat, Morocco, Nov 16-19, 2005},
abstract = {We present the results of theoretically simulating, by variational
methods, rotation-vibration spectra of {NH$_3$} and {PH$_3$}. The simulations
carried Out for {NH$_3$} are based solely on ab initio calculations, i.e.,
they are purely theoretical and involve no fitting to experiment.
The {PH$_3$} simulations are made from a potential energy function refined
to reproduce experimental data and from an ab initio dipole moment
function. We show that our simulations reproduce observed rotation-vibration
intensities with an accuracy approaching that obtained in fittings
to these intensities in terms of models involving an effective dipole
moment operator. Our results suggest that theoretical simulations
of spectra are now close to attaining a level of accuracy where they
can successfully compete with quantitative-spectroscopy measurements
of intensities and thus assist in the interpretation of remote-sensing
spectra.},
doi = {10.1007/978-1-4020-5090-9_11},
isbn = {1-4020-5088-7},
issn = {1871-4668}
}
@article{05YuCaLi.NH3,
pdf = {./pdf/05YuCaLi.pdf},
author = {Yurchenko, S. N. and Carvajal, M. and Lin, H. and Zheng, J. J. and Thiel,
W. and Jensen, P.},
title = {{Dipole moment and rovibrational intensities in the electronic ground
state of {NH$_3$}: Bridging the gap between ab initio theory and spectroscopic
experiment}},
journal = {J. Chem. Phys.},
year = {2005},
volume = {122},
pages = {104317},
abstract = {We report theoretical values for the transition moments of an extensive
set of vibrational bands in the electronic ground state of (NH3)-N-14.
For selected bands, we have further made detailed simulations of
the rotational structure. The calculations are carried out by means
of recently developed computational procedures for describing the
nuclear motion and are based on a high-level ab initio potential
energy surface, and high-level dipole moment surfaces, for the electronic
ground state of NH3. The reported theoretical intensity values are
compared to, and found to agree very well with, corresponding experimental
results. It is believed that the computational method, in conjunction
with high-quality ab initio potential energy and dipole moment surfaces,
can simulate rotation-vibration spectra of XY3 pyramidal molecules
prior to observation with sufficient accuracy to facilitate the observation
of these spectra. By degrading the accuracy of selected elements
of the calculations, we have also investigated the influence of customary
approximations on the computed intensity values.},
doi = {10.1063/1.1862620}
}
@article{05YuZhLi.NH3,
pdf = {./pdf/05YuZhLi.pdf},
author = {Yurchenko, S. N. and Zheng, J. G. and Lin, H. and Jensen, P. and Thiel,
W.},
title = {{Potential-energy surface for the electronic ground state of {NH$_3$} up
to 20,000 cm$^{-1}$ above equilibrium}},
journal = {J. Chem. Phys.},
year = {2005},
volume = {123},
pages = {134308},
abstract = {Ab initio coupled cluster calculations with single and double substitutions
and a perturbative treatment of connected triple excitations {[}CCSD(T)]
with the augmented correlation-consistent polarized valence triple-zeta
aug-cc-pVTZ basis at 51 816 geometries provide a six-dimensional
potential-energy surface for the electronic ground state of {NH$_3$}.
At 3814 selected geometries, CBS+ energies are obtained by extrapolating
the CCSD(T) results for the aug-cc-pVXZ(X=T,Q,5) basis sets to the
complete basis set (CBS) limit and adding corrections for core-valence
correlation and relativistic effects. CBS{*}{*} ab initio energies
are generated at 51 816 geometries by an empirical extrapolation
of the CCSD(T)/aug-cc-pVTZ results to the CBS+ limit. They cover
the energy region up to 20 000 cm(-1) above equilibrium. Parametrized
analytical functions are fitted through the ab initio points. For
these analytical surfaces, vibrational term values and transition
moments are calculated by means of a variational program employing
a kinetic-energy operator expressed in the Eckart-Sayvetz frame.
Comparisons against experiment are used to assess the quality of
the generated potential-energy surfaces. A ``spectroscopic{''} potential-energy
surface of {NH$_3$} is determined by a slight empirical adjustment of
the ab initio potential to the experimental vibrational term values.
Variational calculations on this refined surface yield rms deviations
from experiment of 0.8 cm(-1) for 24 inversion splittings and 0.4
(3.0) cm(-1) for 34 (51) vibrational term values up to 6100 (10 300)
cm(-1). (c) 2005 American Institute of Physics.},
doi = {10.1063/1.2047572}
}
@article{05YuCaJe,
pdf = {./pdf/05YuCaJe.pdf},
author = {Yurchenko, S. N. and Carvajalz, M. and Jensen, P. and Lin, H. and Zheng, J. J. and Thiel, W.},
title = {{Rotation-vibration motion of pyramidal {XY$_3$} molecules described in
the {Eckart} frame: Theory and application to {NH$_3$}}},
journal = {Mol. Phys.},
year = {2005},
volume = {103},
pages = {359-378},
abstract = {We present a new model for the rotation-vibration motion of pyramidal
XY3 molecules, based on the Hougen-Bunker-Johns approach. Inversion
is treated as a large-amplitude motion, while the small-amplitude
vibrations are described by linearized stretching and bending coordinates.
The rotation-vibration Schrodinger equation is solved variationally.
We report three applications of the model to (NH3)-N-14 using an
analytic potential function derived from high-level ab initio calculations.
These applications address the J = 0 vibrational energies up to 6100
cm, the J less than or equal to 2 energies for the vibrational ground
state and the nu(2), nu(4), and 2nu(2) excited vibrational states,
and the J less than or equal to 7 energies for the 4nu(2)(+) vibrational
state. We demonstrate that also for four-atomic molecules, theoretical
calculations of rotation-vibration energies can be helpful in the
interpretation and assignment of experimental, high-resolution rotation
vibration spectra. Our approach incorporates an optimum inherent
separation of different types of nuclear motion and thus remains
applicable for rotation-vibration states with higher J values where
alternative variational treatments are no longer feasible.},
doi = {10.1080/002689705412331517255}
}
@article{05YuThPa.PH3,
pdf = {./pdf/05YuThPa.pdf},
author = {Yurchenko, S. N. and Thiel, W. and Patchkovskii, S. and Jensen, P.},
title = {{Theoretical evidence for the formation of rotational energy level
clusters in the vibrational ground state of {PH$_3$}}},
journal = {Phys. Chem. Chem. Phys.},
year = {2005},
volume = {7},
pages = {573-582},
abstract = {We investigate theoretically the rotational dynamics of pyramidal
XY3 molecules in highly excited rotational states. Towards this end
we compute, by a variational method, the rotational energy levels
in the vibrational ground state of PH3 for J less than or equal to
80. At J greater than or equal to 50 the calculated energy levels
show a distinct cluster pattern. By monitoring the cluster formation
we follow the various stages of the rotational dynamics. We analyze
the wavefunctions for the cluster states and compute expectation
values which show that the C-3v geometrical symmetry of PH3 is broken
at high rotational excitation. The conclusions drawn from the quantum-mechanical
calculations are confirmed by semi-classical theory, i.e., by an
analysis of the stationary points on the rotational energy surface.},
doi = {10.1039/b418073a}
}
@article{05YuBuJe.CH3+,
pdf = {./pdf/05YuBuJe.pdf},
author = {Yurchenko, S. N. and Bunker, P. R. and Jensen, P.},
title = {{Coulomb explosion imaging: the {CH}$_3^+$ and {H}$_3${O}$^+$ molecules}},
journal = {J. Molec. Struct. (THEOCHEM)},
year = {2005},
volume = {742},
pages = {43-48},
abstract = {We calculate the thermally averaged probability distribution for the
out-of-plane inversion motion of the CH3+ and H3O+ molecules. Such
distributions can be obtained experimentally by using Coulomb explosion
imaging (CEI) techniques, and our results will be useful in the interpretation
of such images. We calculate these probability distributions from
the molecular wavefunctions that we obtain by solving variationally
the nine-dimensional rotation-vibration Schrodinger equation using
the recently developed `XY3' Hamiltonian and computer program. \©
2005 Elsevier B.V. All rights reserved.},
doi = {10.1016/j.molstruc.2004.11.092}
}
@article{05YuThCa,
pdf = {./pdf/05YuThCa.pdf},
author = {Yurchenko, S. N. and Thiel, W. and Carvajal, M. and Lin, H. and Jensen,
P.},
title = {{Rotation-vibration motion of pyramidal {XY$_3$} molecules described in
the {Eckart} frame: The calculation of intensities with application
to {NH$_3$}}},
journal = {Adv. Quant. Chem.},
year = {2005},
volume = {48},
pages = {209-238},
abstract = {We present a theoretical model, with accompanying computer program,
for simulating rotation-vibration absorption spectra of XY3 pyramidal
molecules in isolated electronic states. The theoretical approach
is based on a recent computational scheme for solving the rotation-vibration
Schrodinger equation of such molecules variationally {[}S. N. Yurchenko,
M. Carvajal, P. Jensen, H. Lin, J. Zheng, and W. Thiel, Mol. Phys.,
2005, 103, 359], and it makes use of dipole moment surfaces calculated
ab initio. We apply the theory to (NH3)-N-14 and demonstrate that
the theoretical results show good agreement with experimental findings.},
doi = {10.1016/S0065-3276(05)48014-4}
}
@article{05PaTsYu.nano,
pdf = {./pdf/05PaTsYu.pdf},
author = {Patchkovskii, S. and Tse, J. S. and Yurchenko, S. N. and Zhechkov, L. and
Heine, T. and Seifert, G.},
title = {Graphene nanostructures as tunable storage media for molecular hydrogen},
journal = {Proc. Natl. Acad. Sci. U. S. A.},
year = {2005},
volume = {102},
pages = {10439-10444},
abstract = {Many methods have been proposed for efficient storage of molecular
hydrogen for fuel cell applications. However, despite intense research
efforts, the twin U.S. Department of Energy goals of 6.5\% mass ratio
and 62 kg/m(3) volume density has not been achieved either experimentally
or via theoretical simulations on reversible model systems. Carbon-based
materials, such as carbon nanotubes, have always been regarded as
the most attractive physisorption substrates for the storage of hydrogen.
Theoretical studies on various model graphitic systems, however,
failed to reach the elusive goal. Here, we show that insufficiently
accurate carbon-H(2) interaction potentials, together with the neglect
and incomplete treatment of the quantum effects in previous theoretical
investigations, led to misleading conclusions for the absorption
capacity. A proper account of the contribution of quantum effects
to the free energy and the equilibrium constant for hydrogen adsorption
suggest that the U.S. Department of Energy specification can be approached
in a graphite-based physisorption system. The theoretical prediction
can be realized by optimizing the structures of nano-graphite platelets
(graphene), which are lightweight, cheap, chemically inert, and environmentally
benign.},
doi = {10.1073/pnas.0501030102}
}
@article{05YuBrTh.BiH3,
pdf = {./pdf/05YuBrTh.pdf},
author = {Yurchenko, S. N. and Breidung, J. and Thiel, W.},
title = {Vibrational spectrum of {BiH}$_3$: Six-dimensional variational calculations
on high-level ab initio potential energy surfaces},
journal = {Theor. Chem. Acc.},
year = {2005},
volume = {114},
pages = {333-340},
abstract = {We report a theoretical study of the ground electronic state of BiH3.
The potential energy surface (PES) is obtained from coupled cluster
CCSD(T) calculations with a large basis set (289 contracted Gaussian
functions). The previously available quartic force field (P4) is
extended by adding the dominant quintic and sextic stretching terms
to yield improved potential functions in symmetry coordinates (P6)
and Morse-type coordinates (M4). Second-order rovibrational perturbation
calculations on the P4-PES and full variational calculations on the
P6-PES and M4-PES yield almost identical vibrational term values
which is rationalized by considering the local mode behavior of BiH3
and the Morse-type character of the M4-PES. The remaining deviations
between the computed and observed vibrational term values must thus
be caused by imperfections in the CCSD(T) surface. A refinement of
this ab initio surface by a restrained fit to experimental data allows
an essentially perfect reproduction of the observed vibrational term
values. Variational calculations on this refined surface provide
predictions for several overtone and combination bands that have
not yet been observed.},
doi = {10.1007/s00214-005-0687-3}
}
@article{04YuBuKr.SiH2,
pdf = {./pdf/04YuBuKr.pdf},
author = {Yurchenko, S. N. and Bunker, P. R. and Kraemer, W. P. and Jensen, P.},
title = {{The spectrum of singlet {SiH}$_2$}},
year = {2004},
volume = {82},
pages = {694-708},
abstract = {We report a theoretical study of the two lowest singlet electronic
states ((X) over tilde (1)A(1) and (A) over tilde B-1(1)) of silylene
SiH2. These states become degenerate as a (1)Delta(g) state at linear
configurations and are subject to the Renner effect. In ab initio
calculations we have determined the potential energy and dipole moment
surfaces for each state, and the transition moment surface between
the states. Parameterized analytical functions have been fitted through
the various sets of ab initio points, and the parameter values obtained
for the potential energy surfaces have been further refined in fittings
to experimental spectroscopic data. In these latter fittings, we
use as input data experimentally derived energy differences together
with ab initio points. In this manner, we achieve refined potential
energy surfaces that behave reasonably also in regions of configuration
space that are not sampled by the wavefunctions of the states for
which experimentally derived energies are available. The calculation
of rovibronic energies, the fittings to experimentally derived energies,
and simulations of (A) over tilde B-1(1) --> (X) over tilde (1)A(1)
emission spectra of SiH2 have been carried out with the RENNER program
system. The higher excited vibrational states of (H) over tilde (1)A(1)
SiH2 form polyads of heavily interacting states and many polyad states
have been observed in dispersed fluorescence studies. The present
theoretical work shows that owing to the heavy interaction between
the states in the polyads, it is difficult to obtain unambiguous
assignments for them.},
doi = {10.1139/V04-030},
journal = {Can. J. Chem.}
}
@article{04PaYuxx.H2,
pdf = {./pdf/04PaYuxx.pdf},
author = {Patchkovskii, S. and Yurchenko, S. N.},
title = {Quantum and classical equilibrium properties for exactly solvable
models of weakly interacting systems},
journal = {Phys. Chem. Chem. Phys.},
year = {2004},
volume = {6},
pages = {4152-4155},
abstract = {We investigate the importance of quantum-mechanical effects for equilibrium
thermodynamics and the structure of weakly interacting systems. Two
inclusion complexes with soft guest - host interaction potentials
(endohedral He-3 buckminsterfullerene, He-3@C-60, and H-2 molecule
inside (H2O)(20) cage) are examined by solving the Schrodinger equation
for the nuclear motion of the guest. We demonstrate that quantum
corrections are highly sensitive to the shape of the interaction
potential. Anharmonic potential energy surfaces, exhibiting multiple,
degenerate minima, magnify quantum contributions. Commonly used harmonic
corrections are therefore unreliable for soft interaction potentials.
We also show that quantum corrections to equilibrium constants and
thermally averaged structural parameters may become significant at
temperatures close to ambient. In the recently discovered hydrogen
clathrate hydrate, quantum effects likely result in a similar to45
K decrease of the decomposition temperature at atmospheric pressure.},
doi = {10.1039/b406213b}
}
@article{04YuPaLi.PRL,
pdf = {./pdf/04YuPaLi.pdf},
author = {Yurchenko, S. N. and Patchkovskii, S. and Litvinyuk, I. V. and Corkum,
P. B. and Yudin, G. L.},
title = {Laser-induced interference, focusing, and diffraction of rescattering
molecular photoelectrons},
journal = {Phys. Rev. Lett.},
year = {2004},
volume = {93},
pages = {223003},
abstract = {We solve the time-dependent Schrodinger equation in three dimensions
for H-2(+) in a one-cycle laser pulse of moderate intensity. We consider
fixed nuclear positions and Coulomb electron-nuclear interaction
potentials. We analyze the field-induced electron interference and
diffraction patterns. To extract the ionization dynamics we subtract
the excitations to low-lying bound states explicitly. We follow the
time evolution of a well-defined wave packet that is formed near
the first peak of the laser field. We observe the fragmentation of
the wave packet due to molecular focusing. We show how to retrieve
a diffraction molecular image by taking the ratio of the momentum
distributions in the two lateral directions. The positions of the
diffraction peaks are well described by the classical double slit
diffraction rule.},
doi = {10.1103/PhysRevLett.93.223003}
}
@article{04BuOsYu.C2H3+,
pdf = {./pdf/04BuOsYu.pdf},
author = {Bunker, P. R. and Ostojic, B. and Yurchenko, S.},
title = {{A theoretical study of the millimeterwave spectrum of {CH}$_5^+$}},
journal = {J. Molec. Struct. (THEOCHEM)},
year = {2004},
volume = {695},
pages = {253-261},
abstract = {This is a continuation of our earlier work aimed at predicting the
millimeterwave spectrum of protonated methane CH5+. As for protonated
acetylene C2H3+, it is the millimeterwave spectrum that will most
directly provide the experimental information needed to understand
the large amplitude motion of the molecule. Literature ab initio
calculations show that the large amplitude motion of the five protons
around the central carbon nucleus in CH is not completely free, but
is restricted by potential barriers at the trigonal bipyramid (D-3h),
square pyramid (C-4v) and end-on-H-2 (C-3v) forms. Thus, the large
amplitude motion proceeds mostly in the coordinate space that connects
the structures called C-s(I), C-s(II) and C-2v. These structures
have essentially identical electronic energies and very similar rotational
constants, as has already been shown in the literature. We calculate
that they also have very similar dipole moments. The topology of
the space of the large amplitude motion that connects the 120 versions
of the C-s(I) structure, the 120 versions of the C-s(II) structure,
and the 60 versions of the C-2v structure is considered here. The
spectral signature of this large amplitude motion in the rotational
spectrum is calculated with absolute intensities. It is hoped that
these results will aid and stimulate attempts to see and assign the
high resolution gas phase millimeterwave absorption spectrum of CH5+.
The J = 1 <-- 0 spectrum is predicted to be centered in the region
220-235 GHz, and if all the large amplitude motion splittings of
this line are resolved, the strongest component (the K-i = 0 <--
0 line) is predicted to have an integrated absorption intensity of
13 m/mol at 77 K. (C) 2003 Elsevier B.V. All rights reserved.},
doi = {10.1016/j.molstruc.2003.12.020}
}
@article{03YuCaJe,
pdf = {./pdf/03YuCaJe.pdf},
author = {Yurchenko, S. N. and Carvajal, M. and Jensen, P. and Herregodts, F. and
Huet, T. R.},
title = {{Potential parameters of {PH}$_3$ obtained by simultaneous fitting of ab
initio data and experimental vibrational band origins}},
journal = {Chem. Phys.},
year = {2003},
volume = {290},
pages = {59-67},
abstract = {We report here the experimental observation, by photoacoustic spectroscopy,
of transitions to the (600 A(1)/E) local mode states of PH3. The
vibrational energies for these two states are used, together with
all other experimentally derived vibrational energies for PH3, as
input for a least-squares refinement of the potential energy surface
for the electronic ground state. We propose a procedure for simultaneously
fitting the experimental data and ab initio values for the potential
energy. By employing this procedure, we circumvent the problem of
unrealistic behaviour of the fitted potential energy surface caused
by the shortage of experimental data. (C) 2003 Elsevier Science B.V.
All rights reserved.},
doi = {10.1016/S0301-0104(03)00098-3}
}
@article{02LiThYu.NH3,
pdf = {./pdf/02LiThYu.pdf},
author = {Lin, H. and Thiel, W. and Yurchenko, S. N. and Carvajal, M. and Jensen,
P.},
title = {{Vibrational energies for {NH}$_3$ based on high level ab initio potential
energy surfaces}},
journal = {J. Chem. Phys.},
year = {2002},
volume = {117},
pages = {11265-11276},
abstract = {Ab initio coupled cluster calculations with single and double substitutions
and a perturbative treatment of connected triple substitutions {[}CCSD(T)]
have been carried out to generate six-dimensional (6D) potential
energy surfaces (PES) and dipole moment surfaces (DMS) for the electronic
ground state of ammonia. Full 6D-PES and 6D-DMS (14400 points) were
computed with the augmented correlation-consistent triple-zeta basis
(aug-cc-pVTZ). For a selected number of points (420 in C-3v symmetry
and 1260 in lower symmetry), more accurate energies (CBS+) were obtained
by extrapolating the CCSD(T) results for the aug-cc-pVXZ (X=T,Q,5)
basis sets to the complete basis set limit and adding corrections
for core-valence correlation and relativistic effects. Two procedures
were investigated to enhance the quality of the 6D-PES from CCSD(T)/aug-cc-pVTZ
by including the CBS+ data points. The resulting 6D-PES were represented
by analytical functions involving Morse variables for the stretches,
symmetry-adapted bending coordinates, and a specially designed inversion
coordinate (up to 76 fitted parameters, rms deviations of about 5
cm(-1) for 14 400 ab initio data points). For these analytical surfaces,
vibrational energies were calculated with a newly developed computer
program using a variational model that employs an Eckart-frame kinetic
energy operator. Results are presented and compared to experiment
for the vibrational band centers of NH3 and its isotopomers up to
around 15 000 cm(-1). For our best 6D-PES, the term values of the
fundamentals are reproduced with rms deviations of 4.4 cm(-1) (NH3)
and 2.6 cm(-1) (all isotopomers), the maximum deviation being 7.9
cm(-1). (C) 2002 American Institute of Physics.},
doi = {10.1063/1.1521762}
}
@article{01YuJeLi.CH2,
pdf = {./pdf/01YuJeLi.pdf},
author = {Yurchenko, S. N. and Jensen, P. and Li, Y. and Buenker, R. J. and Bunker,
P. R.},
title = {The near ultraviolet band system of singlet methylene},
journal = {J. Mol. Spectrosc.},
year = {2001},
volume = {208},
pages = {136-143},
abstract = {In a classic paper by G. Herzberg and J. W. C. Johns entitled ``The
Spectrum and Structure of Singlet CH2{''} (Proc. Roy. Sec. A 295,
107-128 (1966)) the analysis of the (b) over tilde B-1(1) <-- (a)
over tilde (1)A(1) red absorption band system of CH2 is discussed
in detail for the first time. In addition to that band system the
observation of a fragment of a weak near ultraviolet absorption band
system is reported. The three observed bands of the system could
not be vibrationally assigned or rotationally analyzed but it was
pointed out that they probably involve absorption into the second
excited singlet state, (c) over tilde (1)A(1). We show this supposition
to be true here by simulation. In order to simulate the spectrum
we have calculated ab initio the (c) over tilde-(a) over tilde and
(c) over tilde-(b) over tilde transition moment surfaces and used
the MORBID and RENNER program systems with previously determined
potential energy surfaces for the (a) over tilde, (b) over tilde,
and (c) over tilde states in a calculation of the energy levels and
wavefunctions. We find that the three bands seen by Herzberg and
Johns are part of the (c) over tilde <-- ((a) over tilde/(b) over
tilde) system but that all of the bands of the system above about
31 000 cm(-1) are missing as a result of (c) over tilde state predissociation.
We vibrationally assign the bands but the weakness of the spectrum,
and the presence of perturbations, make it impossible for us to analyze
the rotational structure fully. Further experimental and theoretical
studies are suggested. (C) 2001 Academic Press.},
doi = {10.1006/jmsp.2001.8371}
}
@article{01OnSiYu.method,
author = {Onopenko, G. A. and Sinitsyn, E. A. and Yurchenko, S. N. and Melnikov, V. V.
and Bekhtereva, E. S. and Ulenikov, O. N.},
title = {{ On isotopic effect in XH$_2$ (C$_2\rm v$) molecules with arbitrary
value of equilibrium angle: XH$_2$ $\to$ XHD}},
journal = {Atmos. Ocean. Opt.},
year = {2001},
volume = {14},
pages = {120-122}
}
@article{01OnSiYua.method,
author = {Onopenko, G. A. and Sinitsyn, E. A. and Yurchenko, S. N. and Melnikov, V. V.
and Bekhtereva, E. S. and Ulenikov, O. N.},
title = { Some manifestations of the effect of isotopic substitution in axially
symmetric {XH$_3$} ({C$_3 \rm v$}) molecules: {XH$_3$ - XH$_2$D}},
journal = {Atmos. Ocean. Opt.},
year = {2001},
volume = {14},
pages = {195-197}
}
@article{99UlYuxx1.method,
author = {Ulenikov, O. N. and Yurchenko, S. N.},
title = { Sextic centrifugal distortion constants in the local mode approach},
journal = {Atmos. Ocean. Opt.},
year = {1999},
volume = {12},
pages = {125-129}
}
@article{99UlYuxx,
pdf = {./pdf/99UlYuxx.pdf},
author = {Ulenikov, O. N. and Yurchenko, S. N.},
title = { On second-order anharmonic constants for {XY}$_2$ molecules in the local-mode approach},
journal = {Russ. Phys. J.},
year = {1999},
volume = {42},
pages = {457-461},
doi = {10.1007/BF02508217}
}
@article{98LiUlYu.AsH3,
pdf = {./pdf/98LiUlYu.pdf},
author = {Lin, H. and Ulenikov, O. N. and Yurchinko, S. and Wang, X. G. and Zhu,
Q. S.},
title = {High-resolution spectroscopic study of the (310) local mode combination
band system of {AsH}$_3$},
journal = {J. Mol. Spectrosc.},
year = {1998},
volume = {187},
pages = {89-96},
abstract = {The high-resolution spectra of AsH3 in the 8130 - 8340 cm(-1) region,
which were assigned to the (310;A(1)), and (310; E-1), and the (310;
E-2) local mode combination bands, have been recorded at a resolution
of 0.01 cm(-1) and rotationally analyzed. The spectroscopic parameters
were obtained by least-squares fitting. The rotational energy levels
were fitted for the (310; A(1)) state (21 levels in all) up to J
= 5, for the (310; E-2) state (43 levels in all) up to J = 7, and
for the (310; E-1) state (43 levels in all) up to J = 5. The complication
of the rotational structure indicates rotational perturbation. (C)
1998 Academic Press.},
doi = {10.1006/jmsp.1997.7463}
}
@article{98UlYuxx.method,
author = {Ulenikov, O. N. and Yurchenko, S. N.},
title = { Method for determination of fundamental characteristics of diatomic molecules from their vibrational-rotational spectra},
journal = {Atmos. Ocean. Opt.},
year = {1998},
volume = {11},
pages = {296-300}
}
@article{97HaUlYu.AsH3,
pdf = {./pdf/97HaUlYu.pdf},
author = {Han, J. X. and Ulenikov, O. N. and Yurchinko, S. and Hao, L. Y. and Wang,
X. G. and Zhu, Q. S.},
title = {High resolution photoacoustic spectrum of {AsH}$_3$ ($600A_1/E$) bands},
journal = {Spectra Chimica Acta A},
year = {1997},
volume = {53},
pages = {1705-1712},
abstract = {The high resolution spectrum of arsine in the region of 11470-11650
cm(-1) was recorded by a sensitive laser photoacoustic apparatus.
The vibration-rotation transitions of the local mode pair of bands
(600A(1)/E) were assigned and their major vibration-rotation parameters
were obtained by least-square fitting. The results indicate that
the selection rules on the quantum number k have no effect in the
high J values owing to strong Coriolis coupling. In addition, the
intensities of vib-rotational transitions were estimated by comparison
with standard water lines. (C) 1997 Elsevier Science B.V.},
doi = {10.1016/S1386-1425(97)00067-X}
}
@article{97UlYuTo.XY2,
pdf = {./pdf/97UlYuTo.pdf},
author = {Ulenikov, O. N. and Yurchenko, S. N. and Tolchenov, R. N.},
title = {On the study of {XY}$_2$($m_y \ll m_x$) plane molecules},
journal = {Spectra Chimica Acta A},
year = {1997},
volume = {53},
pages = {329-334},
abstract = {The `expanded local mode approach' derived in Ref. (Ulenikov
et al., Spectrochim. Acta Part A, 52 (1996) 1829) is modified in
an appropriate way for the analysis of XY2 (C-2v) molecules having
an arbitrary value of the equilibrium interbond angle 2 alpha(e).
It is shown that the conditions considered allow one to estimate
with good enough accuracy the harmonic frequencies (quadratic force
field parameters) of a molecule on the basis of experimental information
on pure rotational spectra only. (C) 1997 Elsevier Science B.V.},
doi = {10.1016/S1386-1425(96)01791-X}
}
@article{98Yuxxxx.method,
pdf = {./pdf/98Yuxxxx.pdf},
author = {Yurchenko, S. N.},
title = {Recurrence Algorithm for Calculation of the Rotational and Centrifugal
Constants of Diatomic-molecules},
journal = {Opt. Spektrosk.},
year = {1995},
volume = {78},
pages = {907-910}
}
@article{94SoYuxx,
pdf = {./pdf/94SoYuxx.pdf},
author = {Sorokin, I. R. and Yurchenko, S. N.},
title = { Iterative procedure for determining high-order corrections to the vibration-rotation spectra of diatomic molecules},
journal = {Russ. Phys. J.},
year = {1994},
volume = {37},
pages = {522-528},
doi = {10.1007/BF00558693}
}
@article{94Yurchenko,
pdf = {./pdf/94Yurchenko.pdf},
author = {Yurchenko, S. N.},
title = { Numerical test for correctness in applying an iterative procedure to calculations in direct spectroscopic problems involving diatomic molecules },
journal = {Russ. Phys. J.},
year = {1994},
volume = {37},
pages = {1148-1152},
doi = {10.1007/BF00569795}
}
@article{93ShYuxx,
pdf = {./pdf/93ShYuxx.pdf},
author = {Shapovalov, A. V. and Yurchenko, S. N.},
title = {{ Using the complex WKB method for studying the evolution of initial pulses obeying the nonlinear Schr\"{o}dinger equation }},
journal = {Russ. Phys. J.},
year = {1993},
volume = {36},
pages = {431-437},
doi = {10.1007/BF00560420}
}
@article{92ShYuxx,
pdf = {./pdf/92ShYuxx.pdf},
author = {Shapovalov, A. V. and Yurchenko, S. N.},
title = {{ Effect of initial pulse shape modulation on spontaneous soliton formation in the NSE model}},
journal = {Russ. Phys. J.},
year = {1992},
volume = {35},
pages = {508-513},
doi = {10.1007/BF00559170}
}
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