Diatomic interaction energies in the topological theory of atoms in molecules |
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Authors: | Anibal Sierraalta Gernot Frenking |
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Affiliation: | 1. Fachbereich Chemie, Philipps-Universit?t Marburg, Hans-Meerwein-Strasse, D-35032, Marburg, Germany
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Abstract: | 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 (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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Keywords: | Electron density Binding energy Interaction energy Topological theory Charge density |
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