Diatomic interaction energies in the topological theory of atoms in molecules

被引：0

作者：

Anibal Sierraalta

Gernot Frenking

机构：

[1] Fachbereich Chemie,

[2] Philipps-Universität Marburg,undefined

[3] Hans-Meerwein-Strasse,undefined

[4] D-35032 Marburg,undefined

[5] Germany,undefined

来源：

Theoretica chimica acta | 1997年 / 95卷 / 1期

关键词：

Key words: Electron density; Binding energy; Interaction energy; Topological theory; Charge density;

D O I：

10.1007/s002140050179

中图分类号：

学科分类号：

摘要：

A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function 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.

引用

页码：1 / 12

页数：11

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