Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. I. Diborane

Abstract

Molecular SCF orbitals of B2H6 have been computed from optimized minimum basis sets which employ isotropic or anisotropic atomic 2p orbitals. These SCF wavefunctions have been transformed to localized MO's which maximize the self-energy, D = Σi(φiφi | φiφi). This objective procedure strongly supports the three-center bond for each BHB bridge. The resulting hybrids are sp2.5, with ∠Ht–B–Ht=125° and ∠Hb–B–Hb=93° for terminal and bridge H's, respectively.