Abstract
A minimum basis set of Slater orbitals for , yields an SCF wave function in which atomic charges are —0.02 (e) on B1 (apex), 0.07 on B2, 0.06 on B3,B6, and 0.04 on B4,B5. Net hydrogen charges are —0.07 on HI (apex), —0.04 on H2, — 0.04 on H3,H6, —0.09 on H4,H5, 0.03 on bridge H23,H26, and 0.02 on bridge H34,H56. Localized orbitals, obtained by maximizing D = ( ; ·| ), yield uniquely central three-center bonds B1-B3-B4 and B1-B5-B6 and single bonds B1-B2 and B4-B5. The short B4-B5 bond is especially strongly localized. Asymmetry is predicted in the bridge H atom bonding and positions. Relationships of these results to probable chemical behavior of BeHio and to the isoelectronic carboranes and ions are discussed.