Hartree-Fock-Roothaan wavefunctions for diatomic molecules: III first-row heteronuclear systems, AB, AB ±, AB ∗

Abstract

Tables of electronic wavefunctions are presented for almost all heteronuclear diatomic systems which arise from combinations of the first-row atoms Li through F. These wavefunctions are obtained for the experimental (or theoretical) internuclear separation and are expansion solutions to the Restricted Hartree-Fock equations with extensive sets of Slater-type functions. The repertory includes the ground states of the systems indicated, several low-lying excited states, and a few positive and negative ions. The results are arranged into sequences for fluorides, AF, oxides, AO, nitrides, AN, etc. The calculations are, in general, restricted to states involving either closed-shell electronic configurations or open-shell configurations with only one incompletely filled open shell. Several of these systems are of doubtful existence, that is, they have not been experimentally characterized, and some should be regarded as arising only from the repulsive interaction of the two atoms involved.