Polarization model for water and its ionic dissociation products

Abstract

In order to achieve a simple description of aggregates of deformable water molecules, a new model has been constructed which treats H⁺ and O²⁻ particles as the basic dynamical and structural elements. The H⁺ units are bare protons, while the O²⁻ units possess a form of nonlocal polarizability consistent with their electronic structure. The model yields water molecules which have the correct geometry and dipole moment, and which engage in hydrogen bonding to one another. Minimum‐energy structures have been determined for the water dimer and trimer and for small hydrate clusters of H⁺ and OH⁻; comparison with relevant experiments and quantum–mechanical calculations is satisfactory.