Electronic Structure of Diborane

Abstract

The electronic structure of the ground state of diborane is discussed in terms of linear combinations of atomic orbitals‐molecular orbitals from a basis consisting of the twelve‐electron system with 1s electrons on borons collapsed into the nucleus. Exact values for all one‐ and two‐center integrals are used, but approximations are made for many three‐ and four‐center integrals. The dissociation energy is calculated as 0.29 au in poor agreement with the experimental value 0.816 au. The net charge on bridge hydrogen, on terminal hydrogen, and on boron is slightly negative, nearly neutral, and slightly positive, respectively. This is supported by experiments. For the central bonding linkage comparisons with other descriptions are made.