Classical and quantum mechanical studies of ice Ih near the melting temperature

Abstract

Classical and path integral Monte Carlo methods have been used to study the structure and energetics of ice Ih. The water–water interaction is described by the SPC water model. We compute the change in average intermolecular potential energy, radial distribution function, and structural factor as a function of temperature. It is found that near 280 K, the structural and energetic properties from quantum and classical simulations are quite different.