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
收藏
页码：271 / 276
页数：6
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