Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water molecule

被引:19
|
作者
Ruud, K [1 ]
Jonsson, D [1 ]
Taylor, PR [1 ]
机构
[1] Univ Calif San Diego, San Diego Supercomp Ctr, Dept 0505, La Jolla, CA 92093 USA
关键词
D O I
10.1039/b000917m
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
We present perturbation theory expressions for the pure vibrational contributions to the hypermagnetizability. These expressions are complete to second order in perturbation theory and include contributions from third derivatives of the properties and the quartic force constants. We calculate zero-point vibrational and pure vibrational effects on the polarizability, magnetizability and hypermagnetizability of the water molecule, and discuss the effects of nuclear motion on the Cotton-Mouton constant of water in the gas phase. This is the first investigation of vibrational effects on the hypermagnetizability of a polyatomic molecule.
引用
收藏
页码:2161 / 2171
页数:11
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