Ab initio molecular orbital calculations on some selected boron(I) hydrides

Ab initio LCAO-MO-SCF Hartree-Fock-Roothaan calculations have been carried out for a series of closed-shell boron hydrides (B³⁺, B⁺ BH, BH₂⁻,BH₂⁺, BH₃ and BH₄⁻). Koopmans' theorem vertical ionization potentials for the core and highest occupied molecular orbitals are presented. Proton and hydride affinities of some of these molecules have been calculated along with the energies of reaction between various pairs of these boron hydrides.