ELECTRIC POLARIZABILITIES USING POINT-CHARGE MODELS

被引：7

作者：

YOFFE, JA

机构：

[1] Department of Mathematics, University of Nottingham, University Park, NG7 2RD, Nottingham

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 02期

关键词：

Electric polarizabilities; Point charge models;

D O I：

10.1007/BF00634789

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 formula for the electric polarizability of a molecule using a Frost model Lewis basis set, that is one orbital per electron pair, can be extended to include wavefunctions containing additional Gaussians using point charge models. Using these alternative formulae, results for hydrocarbon Lewis sets and molecular fragment wavefunctions are in good agreement with experiment and with the results obtained using the original formula. In addition results for atomically centred wavefunctions for molecules containing lone pairs are also good and show an improvement over the Lewis set results for these species. © 1979 Springer-Verlag.

引用

页码：147 / 154

页数：8

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