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A g vibrational levels of cyclobutadiene on a new potential energy surface
Author(s) -
Čársky Petr,
Downing John W.,
Michl Josef
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400313
Subject(s) - cyclobutadiene , chemistry , atomic physics , bending , computational chemistry , wave function , ground state , physics , molecular physics , thermodynamics , molecule , organic chemistry
GVB /[5 s 3 p 1 d /3 s 1 p ] energies were calculated for 31 geometries of cyclobutadiene in the D 2 h point group. These geometries differed in the values of the symmetrized internal coordinates for two CC stretching and one CCH bending modes. The data points were fitted to the expansions of in powers of . Variational calculations provided the following energies of the lowest A g vibrational levels (with respect to the vibrational ground state): 4.4; 1161.2; 1162.3; 1304.0; 1322.8; 1920.3; and 1991.0 cm −1 .