PARAMETERIZING POLARIZABLE INTERMOLECULAR POTENTIALS FOR WATER WITH THE ICE 1H PHASE

An attempt is made to parameterize a polarizable intermolecular potential for water using the thermodynamic properties of the ice 1h phase. Two simple models are tested. Both models have their permanent electrostatic moments described with three partial charges, as in most non-polarizable pair potentials. However, in one model the charges are positioned so that both the correct gas phase dipole and quadrupole moments are reproduced, while the other has just the correct dipole moment. Of the two models we find that only the model with the correct dipole and quadrupole moment can be used to model ice 1h successfully. Although this model does not reproduce the properties of water particularly well, it is comparable with other polarizable models, and suggests that using the ice phases to parameterize water potentials is a valid procedure.