Exchange-hole dipole moment and the ospersion interaction

被引：507

作者：

Becke, AD ^{[1
]}

Johnson, ER ^{[1
]}

机构：

[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 15期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1063/1.1884601

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：

A simple model is presented in which the instantaneous dipole moment of the exchange hole is used to generate a dispersion interaction between nonoverlapping systems. The model is easy to implement, requiring no electron correlation (in the usual sense) or time dependence, and has been tested on various atomic and molecular pairs. The resulting C-6 dispersion coefficients are remarkably accurate. (c) 2005 American Institute of Physics.

引用

页数：5

共 21 条

[1] Helium dimer dispersion forces and correlation potentials in density functional theory [J].