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Diatomic interaction energies in the topological theory of atoms in molecules

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Summary

A partitioning of theab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function\(\tilde L\)(2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.

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  1. Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, D-35032, Marburg, Germany

    Anibal Sierraalta & Gernot Frenking

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  1. Anibal Sierraalta
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  2. Gernot Frenking
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Sierraalta, A., Frenking, G. Diatomic interaction energies in the topological theory of atoms in molecules. Theoret. Chim. Acta 95, 1–12 (1997). https://doi.org/10.1007/BF02329238

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  • DOI: https://doi.org/10.1007/BF02329238

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