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Charge distribution in the water molecule—A comparison of methods

✍ Scribed by F. Martin; H. Zipse

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
254 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 97–105, 2005

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