Development of a simple, self-consistent polarizable model for liquid water

Abstract

The charge-on-spring method is used to develop a rigid, three-site, polarizable water model, a noniterative and a self-consistent version. In this method, the polarizability is taken into account by a variable separation of charges on selected polarizable centers. One of the pair of polarization charges resides on a polarizable center, while the other one is treated as an additional particle attached to the polarizable center by a parabolic restraint potential. The separation is calculated in response to the instantaneous electric field. We parametrized two models which are based on noniterative and self-consistent versions of the method, respectively. We computed several liquid-phase and gas-phase properties and compared with data available from experiment and ab initio calculations. The condensed-phase properties of both models are in reasonable accord with experiment, apart from discrepancies in electrostatic properties consistent with a slightly too large liquid-state dipole.