Calculation of the electronic structure of boranes by the self-consistent molecular orbital method. Part II. Highly symmetrical cage anions

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The electronic structures of the cage borane anions B6H62–, B6Cl62–, B10H102–, B12H122–, and B12Cl122– and the species B20H20 are studied by the self-consistent molecular orbital method. All valence electrons are included, as also are the terminal hydrogen atoms attached to the borons. The closed-shell ground state of the first five systems is confirmed but the symmetries of the highest bonding levels are not as previously calculated: the discrepancy stems from our inclusion of the terminal hydrogen atoms. Some of the eigenvalues are found to be displaced upwards in energy by the crystal field exerted by the anionic charge.