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 = Σ i (φ i φ i | φ i φ i ) . This objective procedure strongly supports the three‐center bond for each BHB bridge. The resulting hybrids are sp 2.5 , with ∠H t –B–H t =125° and ∠H b –B–H b =93° for terminal and bridge H's, respectively.

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