Premium
Molecular equilibrium geometries and vibrational frequencies by maximum overlap symmetry molecular orbital method
Author(s) -
Zhan ChangGuo
Publication year - 1992
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.560410603
Subject(s) - molecular orbital , symmetry (geometry) , molecular vibration , molecular symmetry , chemistry , fragment molecular orbital , molecular physics , molecular geometry , molecule , computational chemistry , physics , quantum mechanics , geometry , mathematics
It is demonstrated that the maximum overlap symmetry molecular orbital method can be used for optimization of molecular geometries and calculation of vibrational frequencies by adding a two‐body repulsive energy term and a modification of the Wolfsberg–Helmholz formula. The obtained equilibrium geometries and vibrational frequencies are on the whole in good accordance with experimental data, which shows that the basic idea using the method to optimize molecular geometries and to calculate vibrational frequencies is reasonable.