Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model

被引：28

作者：

Norman, P ^{[1
]}

Luo, Y ^{[1
]}

Agren, H ^{[1
]}

机构：

[1] UNIV COPENHAGEN,DEPT CHEM,DK-2100 COPENHAGEN O,DENMARK

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 107卷 / 22期

关键词：

D O I：

10.1063/1.475250

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 acetonitrile molecule is used as a critical test case for studying solvation effects on static and dynamic hyperpolarizabilities within the reaction field model. With due consideration of a parameter free cavity, local field factors, and inertial contributions, the hyperpolarizability of acetonitrile in solutions can be obtained, with about the same accuracy as in the gas phase. (C) 1997 American Institute of Physics.

引用

页码：9535 / 9541

页数：7

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