Interaction and equalization models to calculate molecular dipole moments and polarizabilities

被引：0
|
作者：
Weck, Gaetan [1 ]
Astrand, Per-Olof [1 ]
机构：
[1] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway
来源：
Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B | 2005年 / 4A-4B卷
关键词：
polarizability; dipole moment; point-dipole interaction; electronegativity equalization; exchange;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Many classical approaches give good values of molecular dipole moments and polarizabilities but conjugated systems are usually a problem. In this study, the point dipole method and the electronegativity equalization method are coupled in one single interaction method. Variations around this method are presented and discussed. An exchange term proportional to the overlap of the atomic electronic clouds was investigated.
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页码：983 / 986
页数：4
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