Dipole Moments of the OH, OH+, and OH- Valence States by ab initio Effective Valence Shell Hamiltonian Method

摘要

The ab initio effective valence shell Hamiltonian method, based on quasidegenerate many-body perturbation theory, is generalized to calculate molecular properties as well as the valence state energies which have previously been determined for atoms and small molecules. The procedure requires the evaluation of effective operator for each molecular property. Effective operators are perturbatively expanded in powers of correlation and contain contributions from excitations outside of the multireference valence space. To demonstrate the validity of this method, calculations for dipole moments of several low lying valence states of OH, OH+, and OH- to first order in the correlations have been performed and compared with configuration interaction calculations.