Charge distribution in the water molecule--a comparison of methods |
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| Authors: | Martin F Zipse H |
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| Institution: | Department Chemie, LMU München, Butenandstr. 13, D-81377 München, Germany. |
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| 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. |
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| Keywords: | charge distribution water molecule quantum mechanical methods |
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