Molecular equilibrium geometries and vibrational frequencies by maximum overlap symmetry molecular orbital method

Abstract

AbstractIt 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.