########################################################################## # # A Systematic Theoretical Study of Molecular Si/N, B/N, and Si/B/N/(H) # Compounds and Parameterisation of a Force-Field for Molecules and Solids # Marcus Gastreich and Christel M. Marian # J. Mol. Struc./Theochem - WATOC99 special edition. 506 (2000) 107-129. # # READ EVERYTHING BELOW! # ########################################################################## cutp 4.4000 1.6000 # species 3 B core 0.000000 N core 0.000000 Si core 0.000000 morse N core Si core 3.1820920 2.6044 1.64324 1.0000 6.000 B core N core 3.7059429 2.9594 1.27256 1.0000 6.000 general 1 0 N core N core 2258.6781 0.335907 0.0000 0.000 6.000 Si core Si core 1910.7586 0.393986 0.0000 0.000 6.000 B core B core 2071.6191 0.332705 0.0000 0.000 6.000 B core Si core 121.46546 0.537813 0.0000 0.000 6.000 damped_dispersion N core N core 22927.575606 0.000000 0.45770 0.00000 0.000 6.000 # # THREE BODIES # three vessal Si c N c N c 13303.2 130.9483 0.332031 0.332031 2.9 2.9 5.8 N c B c B c 27058.0 118.8636 0.317617 0.317617 2.7 2.7 5.4 B c N c N c 100969. 123.4568 0.317617 0.317617 2.7 2.7 5.4 N c B c Si c 23252.9 114.6654 0.317617 0.332031 2.7 2.9 5.6 # # end of lib for non-hydrogen containing compounds # ######################################################################## # # watoc + hydrogen (these hydrogens cannot properly produce H2!) # #### # # hydrogen 2 bodies # morse H core N core 3.2369255 2.7230 0.98937 1.0000 6.000 H core B core 3.1642917 2.4675 1.10772 1.0000 6.000 H core Si core 1.6924804 2.3413 1.45436 1.0000 6.000 general 2 1 H core H core 23042.170 0.135868 0.0197 0.000 6.000 #### # # hydrogen threebodies # three vessal B c H c H c 1959.23 145.6616 0.312420 0.312420 2.150 2.150 4.300 N c H c H c 2260.17 101.3425 0.304307 0.304307 2.260 2.260 4.520 Si c H c H c 21692.5 123.1904 0.312997 0.312997 2.400 2.400 4.600 B c H c N c 1147.74 148.3138 0.312420 0.317716 2.150 2.700 4.950 N c H c B c 7279.31 124.6181 0.304307 0.317617 2.260 2.700 5.060 Si c H c N c 94074.4 122.8028 0.312997 0.332031 2.400 2.900 5.200 N c H c Si c 16861.5 116.0971 0.304307 0.332031 2.260 2.900 5.160