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.