CLASSICAL AND QUANTUM-MECHANICAL STUDIES OF ICE IH NEAR THE MELTING TEMPERATURE

Classical and path integral Monte Carlo methods have been used to stud y 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 str uctural 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. (C) 1996 American Institute of Physi cs.