A fully polarizable and dissociable potential for water

TL;DR

This paper introduces a new classical water model with self-consistent dipoles and geometry-dependent polarizability, accurately capturing microcluster geometries and vibrations with limited parameters.

Contribution

It presents a novel fully polarizable and dissociable water potential with geometry-dependent polarizability and self-consistent dipoles, improving simulation accuracy.

Findings

Reproduces geometrical properties of water microclusters

Accurately models vibrational spectra of water clusters

Uses limited free parameters for effective simulation

Abstract

A new classical interaction potential for water simulations is presented. Water is modeled as a fully dissociable set of atoms with a point dipole, determined self-consistently, on every oxygen atom. The oxygen polarizability is not fixed but depends on the geometry of the system. We show that, in spite of the limited number of free parameters, the model reproduces the geometrical and vibrational properties of microclusters in a satisfactory way.