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A polarizable model for water using distributed charge sites

1988; American Institute of Physics; Volume: 89; Issue: 12 Linguagem: Inglês

10.1063/1.455722

1520-9032

Michiel Sprik, Michael L. Klein,

High-pressure geophysics and materials

An algorithm is proposed for treating many-body polarization effects that is suitable for molecular dynamics simulations of polar fluids. As an application of the procedure we have augmented an existing point charge model for water. Using reasonable parameters, the characteristic water structure and liquid binding energy can be reproduced. The resulting effective dipole moment of a water molecule in water is found to be 2.85 D.