The electronic structure of the diborane molecule

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Abstract
The electronic structure of the diborane molecule is examined within a simple group function model. The group functions are taken to be a product of singly-occupied non-orthogonal orbitals. This model yields a molecular wavefunction which provides a simple interpretation while incorporating a substantial amount of chemically significant electron correlation. The resulting description makes possible a direct quantitative verification of the qualitative valence-shell electron-pair repulsion theory of directed valence.