| Abstract
| - Atomic charges in the water molecule and the water dimer have been calculated by two different schemes forpartitioning the total charge distribution: Mulliken charges and atomic polar tensor-based charges. Large-scale calculations have been carried out where the basis set has been increased systematically toward thebasis-set limit. The Mulliken charges are highly sensitive to the choice of basis, and no convergence isobserved. In contrast, atomic charges obtained from the trace of the atomic polar tensor exhibit rapid basis-set convergence. We have also investigated the effects of electron correlation on the atomic charges of thewater molecule. Finally, the polarization and charge-transfer effects on the atomic charges have been calculatedfor the water dimer. The importance of such terms in a water potential used in molecular dynamics simulationsof aqueous solutions is discussed.
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