Adiabatic perturbation theory for Van der Waals coefficients

被引：4

作者：

Görling, A ^{[1
]}

Heinze, HH

Levy, M

机构：

[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany

[2] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 501卷

关键词：

Van der Waals C-6 coefficient; Kohn-Sham (KS) orbitals; density functional theory;

D O I：

10.1016/S0166-1280(99)00438-8

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：

The leading contribution to the Van der Waals Cg coefficient in an expansion with respect to the coupling strengths of the electrons is derived in terms of the Kohn-Sham (KS) orbitals and eigenvalues, and evaluated for noble gases and small molecules. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

引用

页码：271 / 276

页数：6

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