Charge distribution in the water molecule - A comparison of methods

被引：299

作者：

Martin, F ^{[1
]}

Zipse, H ^{[1
]}

机构：

[1] LMU Munchen, Dept Chem, D-81377 Munich, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2005年 / 26卷 / 01期

关键词：

charge distribution; water molecule; quantum mechanical methods;

D O I：

10.1002/jcc.20157

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The charge distribution in the water molecule has been analyzed using a broad variety of basis sets, four different quantum mechanical methods (Hartree-Fock, Becke3LYP, MP2, and QCISD), and six population analysis methods (Mulliken, NPA, AIM, CHELPG, Merz-Kollman, and Resp). The influence of the molecular structure on the calculated atomic charges has been studied using small perturbations of the experimentally determined structure. (C) 2004 Wiley Periodicals, Inc.

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页码：97 / 105

页数：9

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