ATOMS-IN-MOLECULES THEORY - NON-HERMITIAN FORMULATION

被引：11

作者：

ELLISON, FO

机构：

[1] Department of Chemistry, University of Pittsburgh, Pittsburgh, 15260, PA

来源：

THEORETICA CHIMICA ACTA | 1979年 / 51卷 / 03期

关键词：

Atoms-in-molecules theory; non-Hermitian formulation of ∼; Hydrogen molecule;

D O I：

10.1007/BF00572930

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Non-Hermitian formulations of the ICC (Intraatomic Correlation Correction) method as well as the SAIM (Scaled Atoms-in-Molecules) theory are applied to the ground state of the hydrogen molecule. It is found that the approximation of Hermitizing the energy matrix depresses the expectation value of the energy. In the SAIM treatment, this depression is particularly large; the non-Hermitian results are in quite good agreement with experiment. © 1979 Springer-Verlag.

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页码：241 / 246

页数：6

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