Finite-field calculations of the second-order hyperpolarizabilities γ of molecules in solutions

被引：10

作者：

Bartkowiak, W ^{[1
]}

Lipinski, J ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00669-1

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 results of the semi-empirical computation of the second-order hyperpolarizabilities gamma for molecules in the gas phase and in solutions are presented. The finite-field formalism was used to calculate individual components of gamma tensors. The solvent effect was included via the quantum-mechanical Langevin dipoles/Monte Carlo approach. The calculations demonstrate the existence of the large solvent effect on the second-order hyperpolarizabilities of the charge-transfer type of non-linear optical chromophores. The calculated gamma values, including the solvent effect, are compared with experimental data determined in solution phase THG measurements. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：92 / 96

页数：5

共 36 条

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