A comparison of the resonance, perfect pairing, and molecular orbital wavefunctions for BeH2

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Abstract
Series of wavefunctions for the ground state of BeH2 have been compared in the frameworks of the valence bond and the molecular orbital theories for Be-H distances between 1·5 a.u. and 6·0 a.u. using minimum basis sets of Slater-type orbitals with exponents optimized at each internuclear distance. It is confirmed that the model based on the resonance valence state can be useful, particularly when ionic configurations are incorporated with it, although the model emphasizing perfect pairing and including an additional parameter to determine ionic character provides significantly the lowest energies for cases where there is a single degree of freedom in the mixing of valence bond structures. Both molecular orbital and valence bond calculations indicate it is a very good approximation to consider BeH2 as involving localized electron-pair bonds.

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