VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES

被引：57

作者：

COHEN, MJ

WILLETTS, A

AMOS, RD

HANDY, NC

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 06期

关键词：

D O I：

10.1063/1.466277

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：

Calculations of the vibrational contribution to diagonal components of static polarizabilities and hyperpolarizabilities of HF and H2O are compared with the results of perturbation theory. The calculations are based on finite difference derivatives of the vibrational energy. Effects of mechanical and electrical anharmonicity are shown to be important in the calculation of these properties.

引用

页码：4467 / 4476

页数：10

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[1] CORRECTION [J].