LCAO-MO SCF Study of B2

Abstract

An LCAO molecular orbital study of B2 was made for three distances of the internuclear parameter. SCF molecular orbitals were obtained for the 3Σg— state, which is the reported ground state of the molecule. Total molecular energies of other low-lying states were calculated using the 3Σg— SCF molecular orbitals. These results indicate that the 5Σu— state is the ground state of B2; however, the 3Σg— and 3Πu states lie only about 1.5 ev above the 5Σu— state and may become lower in a more refined calculation. A Mulliken electronic population analysis was applied to B2. For comparative purposes a summary of overlap and atomic populations of Li2, C2, N2, and O2 is included.