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水分子中的电荷分布——方法比较

Charge distribution in the water molecule--a comparison of methods.

作者信息

Martin F, Zipse H

机构信息

Department Chemie, LMU München, Butenandstr. 13, D-81377 München, Germany.

出版信息

J Comput Chem. 2005 Jan 15;26(1):97-105. doi: 10.1002/jcc.20157.

DOI:10.1002/jcc.20157
PMID:15547940
Abstract

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.

摘要

已使用多种基组、四种不同的量子力学方法（Hartree-Fock、Becke3LYP、MP2和QCISD）以及六种布居分析方法（Mulliken、NPA、AIM、CHELPG、Merz-Kollman和Resp）对水分子中的电荷分布进行了分析。利用实验测定结构的微小扰动研究了分子结构对计算出的原子电荷 的影响。

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