TROVE = Theoretical ROVibrational Energies

is a variational program and method for accurate and efficient calculations of rovibrational energies and spectra of general polyatomic molcules.

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aims to provide comprehensive data on molecular opacities important for modelling atmospheres of exoplanets and cool stars.


ExoMol 2021:
More than 80 molecules

ExoMol database contains line lists for more than 80 molecules (240 isotopologues), 43 line lists have been generated by ExoMol, other line lists are taken from external sources or from our work predating the ExoMol project.

ExoMol database

ExoMol molecular line lists - XLIII. Rovibronic transitions corresponding to the close-lying X 2Π and A 2Σ+ states of NaO.

G.B. Mitev et al., MNRAS, 511, 2349 (2022).

Read paper at MNRAS

Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H2, CO, HF, and O2 molecules.

W. Somogyi, S. N. Yurchenko, and A. Yachmenev, JCP, 155, 214303 (2021).

Read paper at JCP

Cross-sections for heavy atmospheres: HO2 continuum.

Lara O.Anisman et al., JQSRT (2021)

Read paper at JQSRT

A high resolution line list for AlO.

Charles Bowesman et al., MNRAS (2021)

Read paper at MNRAS

Modelling the non-local thermodynamic equilibrium spectra of silylene SiH2

Victoria H.J. Clark and Sergei N Yurchenko, PCCP (2021)

Read paper at PCCP

ExoMol molecular line lists - XLII: Rovibronic molecular line list for the low-lying states of NO

Qianwei Qu, Sergei N. Yurchenko, Jonathan Tennyson, MNRAS (2021)

Read paper at Arxiv

Five carbon- and nitrogen-bearing species in a hot giant planet's atmosphere

Paolo Giacobbe et al., Nature, 592, 205 (2021)

Read paper at Nature

Time-resolved Fourier transform infrared emission spectroscopy of CO Δ v = 1 and Δ v = 2 extended bands in the ground X1Σ+ state produced by formamide glow discharge

Adam Pastoreka, Svatopluk Civiš, Victoria H.J.Clark, Sergei N.Yurchenko, Martin Ferus, JQSRT, 262, 107521 (2021)

Read paper at JQSRT

ExoMol line lists - XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH

Alec Owens, Sergei N. Yurchenko and Jonathan Tennyson MNRAS, (2021)

Read paper at MNRAS

Treating linear molecules in calculations of rotation-vibration spectra

Sergei N. Yurchenko and Thomas M. Mellor, J. Chem. Phys. 153, 154106 (2020)

Read paper at JCP

ExoMol line lists - XXXVIII. High-temperature molecular line list of silicon dioxide (SiO2)

Alec Owens, Jonathan Tennyson and Sergei N. Yurchenko (2020)

Read paper at MNRAS

MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of the Calcium Monohydroxide Radical (CaOH)

Alec Owens, Jonathan Tennyson and Sergei N. Yurchenko (2020)

Read paper at ApJS
H2O E2

Observation of electric-quadrupole infrared transitions in water vapor

Alain Campargue, Samir Kassi, Andrey Yachmenev, Aleksandra A. Kyuberis, Jochen Kpper, and Sergei N. Yurchenko

Read paper at Phys. Rev. Research

Detection of electric-quadrupole transitions in water vapour near 5.4 and 2.5 μm

Alain Campargue, Alexaander M Solodov, Alexander A. Solodov, Andrey Yachmenev, and Sergey N Yurchenko

Read paper at PCCP

The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH2)

Victoria H.J. Clark, Alec Owens, Jonathan Tennyson and Sergei N. Yurchenko

Read paper at JQSRT

Empirical line lists in the ExoMol database

Yixin Wang, Jonathan Tennyson and Sergei N. Yurchenko

Read paper at Atoms

ExoMol molecular line lists - XXXVII: spectra of acetylene

Katy L. Chubb, Jonathan Tennyson and Sergei N. Yurchenko

Read paper at MNRAS

ExoMol molecular line lists - XXXV. A rotation-vibration line list for hot ammonia

Phillip A. Coles, Sergei N. Yurchenko and Jonathan Tennyson

Read paper at MNRAS

Water vapour in the atmosphere of the habitable-zone eight-earth-mass planet k2-18 b

Angelos Tsiaras, Ingo P Waldmann, Giovanna Tinetti, Jonathan Tennyson, and Sergey N Yurchenko.

Read paper at Nature Astronomy

Spectroscopy of YO from first principles, 2019 PCCP HOT Article

Alexander N. Smirnov, Victor G. Solomonik, Sergei N. Yurchenko and Jonathan Tennyson

Read paper at PCCP

Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H3CCH3

A detailed description of the symmetry properties of the ethane, with the aim of facilitating the variational calculations of rotation-vibration spectra is presented.

Read paper at MDPI

ExoMol Molecular linelists – XXXIII. The spectrum of TitaniumOxide

A new line database Toto for the main isotopologues of titanium oxide (TiO).

Read paper at MNRAS

Digital Exoplanets: A Workshop in Prague, January

The workshop focued on the data issues for atmospheric models of (exo-)planets (and cool stars) covering cross-sections, k-tables, super-lines, completeness, accuracy, (high-)resolutions, line-profiles and broadenings (both molecular and atomic), missing molecules, temperature/pressure ranges and grids as well as reaction rates, atmospheric chemistries, data formats and conversion scripts, program codes for processing the data etc.

See the website See Live Nones

Analysis of gaseous ammonia (NH3) absorption in the visible spectrum of Jupiter - Update

Patrick G.J. Irwin, Neil Bowlesa, Ashwin S. Braude, Ryan Garland, Simon Calcutt, Phillip A. Coles, Sergey N. Yurchenko, Jonathan Tennyson

The new Ammonina ExoMol-2018 data set (Coles et al., 2019) provides the most reliable ammonia absorption source for analysing low- to medium-resolution spectra of Jupiter in the visible/near-IR spectral range. This work is of significance not only for solar system planetary physics, but for future proposed observations of Jupiter-like planets orbiting other stars, such as with NASA’s planned Wide-Field Infrared Survey Telescope (WFIRST).

Read the paper at Icarus

A variationally computed room temperature line list for AsH3

Phillip A. Coles, Sergei N. Yurchenko, Richard P. Kovacich, James Hobby and Jonathan Tennyson

A new ExoMol line list for Arsine is presented. Our calculated absorption cross-sections display good agreement with the main absorption features recorded in the Pacific Northwest National Laboratory (PNNL)

Read the paper at PCCP

Climbing the Rotational Ladder to Chirality

Alec Owens, Andrey Yachmenev, Sergei N. Yurchenko, Jochen Kuepper

Exploring the mystery of the molecular handedness in nature, scientists have proposed a new experimental scheme to create custom-made mirror molecules for analysis. The technique can make ordinary molecules spin so fast that they lose their normal symmetry and shape and instead form mirrored versions of each other.

Read the paper at PRL

ExoMol line lists - XXIX:
The rotation-vibration spectrum of methyl chloride up to 1200K

Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. 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. Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, 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.

Read the paper at MNRAS

ExoMol XXVII: Line list for Ethylene

Barry P. Mant, Andrey Yachmenev, Jonathan Tennyson and Sergei N. Yurchenko

A new line list for ethylene, 12C2H4 is presented. The line list is based on empirical potential energy and high level ab initio dipole moment surfaces. The line list covers the range up to 7000 cm-1 with all ro-vibrational transitions (50 billion) and thus should be applicable for temperatures up to 700~K. A cheap but reasonably technique for computing molecular opacities from vibrational band intensities is proposed and used to provide temperature dependent cross sections of ethylene for shorter wavelength and higher temperatures.

Read paper at MNRAS

Methane line list 10to10:
Hunt for extraterrestrial life gets massive methane boost

A powerful new model to detect life on planets outside of our solar system, more accurately than ever before, has been developed by UCL researchers.

UCL Press release

Methane opacity as showcase:
Adds Extra Dimension To The Search For Extraterrestrial Life

HPC Developing a huge library of spectra and using them to model accurately the atmospheres of exoplanets tens, hundreds or perhaps thousands of light years away is a phenomenally complex undertaking


ExoMol 2018:
Atlas of spectra from ExoMol

An overview of the line lists generated by ExoMol thus far is presented in [Tennyson and Yurchenko, Atoms, 6, 26], where further molecular data needs are also discussed.

ExoMol Atlas

ExoMol group


TROVE news

Applications, ideas, developments, collaborations.

ExoMol molecules