Solvent effect on the nonlinear optical properties of para-nitroaniline studied by Langevin dipoles Monte Carlo (LD/MC) approach

被引：18

作者：

Bartkowiak, W ^{[1
]}

Lipinski, J ^{[1
]}

机构：

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

来源：

COMPUTERS & CHEMISTRY | 1998年 / 22卷 / 01期

关键词：

D O I：

10.1016/S0097-8485(97)00030-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Polarizabilities and hyperpolarizabilities and their frequency dispersions are calculated for para-nitroaniline in the water solvent using Langevin dipoles-Monte Carlo (LD/MC) approach. The sum-over-states formalism is used to calculate individual components of linear and nonlinear polarizability tensors for para-nitroaniline. The calculated values of hyperpolarizability including the solvent effect are compared with experimental results from solution phase EFISH measurements. (C) 1998 Elsevier Science Ltd. All rights reserved.

引用

页码：31 / 37

页数：7

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