Journal of Chemical Physics, Vol.104, No.2, 680-685, 1996
Classical and Quantum-Mechanical Studies of Ice Ih Near the Melting Temperature
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.