The influence of the solute/solvent interactions on the first-order hyperpolarizability in urea molecule. A quantum chemical study

被引:17
作者
Bartkowiak, W
Zalesny, R
Kowal, M
Leszczynski, J
机构
[1] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland
[2] Jackson State Univ, Computat Ctr Mol Struct & Interact, Dept Chem, Jackson, MS 39217 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(02)01040-0
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 quantum chemical computations of first-order hyperpolarizability (beta) of urea molecule in the gas phase and in polar solvents are presented. The environmental effects were included via the quantum-mechanical Langevin dipoles/Monte Carlo (QM/LD/MC) method as well as supermolecule approach. The results of calculations confirm the existense of the substantial solvent effect on beta value for urea molecule. The calculated beta values, including solvent effect, are compared with experimental data determined in solution phase by EFISH measurements. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:224 / 228
页数:5
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