Charge distribution in the water molecule - A comparison of methods
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Journal of computational chemistry
دوره 26 1 شماره
صفحات -
تاریخ انتشار 2005