Charge distribution in the water molecule--a comparison of 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.
Martin
F
F
Department Chemie, LMU München, Butenandstr. 13, D-81377 München, Germany.
Zipse
H
H
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D010100:Oxygen / Q000032:analysis / Q000737:chemistry; D011789:Quantum Theory; D014867:Water / Q000032:analysis / Q000737:chemistry*
D014867:Water; D010100:Oxygen