期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 26, 期 1, 页码 97-105出版社
WILEY
DOI: 10.1002/jcc.20157
关键词
charge distribution; water molecule; quantum mechanical methods
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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