Density functional study of structures and interaction hyperpolarizabilities of NH3-HCl-(H2O)n (n=0-4) clusters

被引：24

作者：

Li, RJ

Li, ZR ^{[1
]}

Wu, D

Hao, XY

Li, Y

Wang, BQ

Tao, FM

Sun, CC

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Calif State Univ Fullerton, Fullerton, CA 92834 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 372卷 / 5-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(03)00534-7

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 optimized structures of NH3-HCl-(H2O)(n) (n = 0-4) clusters have been obtained by B3LYP/d-aug-cc-pVDZ method. In the structure of n = 1, proton transfer occurs. It is different from the results of some references. The first hyperpolarizabilities (beta(0)) and some other properties of the clusters were calculated and the basis set effects were also studied. On the properties of the clusters, the to value reduces with the increasing number of water molecules. For the subunits NH3-HCl, the beta(0) value increases with the extent of proton transfer that result from an important solvent effects of water molecules. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：893 / 898

页数：6

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