Electronic States of Molecules. I. Electronic Structure of BH

Abstract

The calculation of the wave function of the ground state (1 Σ+) of the BH molecule, by the self-consistent field (SCF) molecular orbital (MO) method, is reported together with its ionization potentials, dipole moment, total energy, and the binding energy. For these calculations, the interactions of all the electrons have been included explicitly, and all integrals have been computed exactly at the internuclear equilibrium distance, 1.2325 A, of BH. The electron distribution analysis is carried out to get intimate insight into the distribution of charges around and between the nuclei, and to determine the bonding and antibonding nature of MO's. This analysis supports the previous results of the SCF MO treatment of CO, where the most easily ionized electrons are in an MO which has a large gross atomic population, and the most bonding power resides in the lowest energy outer-shell MO. The comparison of the results of the present calculation with those of the previous calculations shows that the SCF MO treatment gives more accurate values of wave function and energy levels for a polar molecule than those for a homopolar molecule.