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Introduction Charge Distribution in the Water Molecule— A Comparison of Methods.pdf

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Introduction Charge Distribution in the Water Molecule— A Comparison of Methods

Charge Distribution in the Water Molecule— A Comparison of Methods F. MARTIN, H. ZIPSE Department Chemie, LMU Mu?nchen, Butenandstr. 13, D-81377 Mu?nchen, Germany Received 19 July 2004; Accepted 24 September 2004 DOI 10.1002/jcc.20157 Published online in Wiley InterScience (). 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 Key words: charge distribution; water molecule; quantum mechanical methods Introduction The calculation of effective atomic charges plays an important role in the application of quantum mechanical calculations to molecular systems.1–3 This is despite all conceptual problems connected to dividing up the overall molecular charge density in atomic contri- butions, and all practical problems connected to finding a conve- nient and robust algorithm applicable to a wide range of systems. The usefulness of effective atomic charges as parameters for the calculation of electrostatic interactions in a variety of molecular mechanics simulation packages is certainly one important area of application. Partial atomic charges serve a different, but even more important, purpose in the qualitative rationalization of organic and inorganic reactivity. Despite all fundamental problems the need for reliable procedures for the calculation of atomic charges will therefore persist. Although the deficiencies of some of the estab- lished methods such as the Mulliken population analysis have meanwhile achieved textbook status,1,2 a broad comparison of procedures is difficult to find even for small model systems. This is