A polarizable, dissociating molecular dynamics model for liquid water

Halley, J. W.; Rustad, James R.; Rahman, A.
March 1993
Journal of Chemical Physics;3/1/1993, Vol. 98 Issue 5, p4110
Academic Journal
We describe a molecular dynamics model for dissociable, polarizable water. The model, which describes both the static and dynamic properties of real water quite reasonably, contains the following features: Self-consistent local fields are calculated in an extension of an earlier algorithm in which the dipole moments of the water are treated as dynamical variables. An intramolecular three-body potential assures that the molecular properties of water are in agreement with experiment. Ewald methods are used to take account of monopole–dipole and dipole–dipole as well as monopole–monopole interactions. The model was optimized using a Monte Carlo procedure in the parameter space which is described.


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