Boron Hydrides: LCAO—MO and Resonance Studies

Abstract

The results of an LCAO—MO calculation for the boron hydrides and hydride ions B2H6, B4H10, B5H9, B5H11, B6H10, B9H15, B10H14, B10H16, BH4—, B3H8—, B9H14—, B10H10—2, B10H14—2, B12H12—2 are reported. Charge distributions and overlap populations are calculated from the wavefunctions for real distances and for idealized molecules with all distances equal. The three-center bond theory is extended to incorporate unsymmetric equivalent structures with concomitant improvement in charge distributions. These are compared with the presumably better LCAO—MO charges. The valence structure of a new boron hydride, B18H22, is discussed.