Abstract
As a first step in the development of a semiempirical VB method,ab initio VB calculations were performed to obtain potential energy curves for the molecules HF and BeH2 and the energy profile of the collinear exchange reaction F + H2 → HF + H. The applicability of the method is discussed with particular emphasis on the calculation of integrals over OAO's, the choice of valence structures to be included in the CI scheme and the interpretation of the wave function in terms of OAO's.
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Klessinger, M., Schmidt, W. VB calculations with orthogonal basis functions. Theoret. Chim. Acta 47, 193–203 (1978). https://doi.org/10.1007/BF00577161
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DOI: https://doi.org/10.1007/BF00577161