Monte Carlo simulation of physical clusters of water molecules

摘要

The energy, specific heat, and radial density distribution of physical clusters containing 8, 27, and 64 water molecules have been calculated for 263.2 and 298.0deg;K using the Monte Carlo method. A pairwise waterhyphen;water potential is used which has been constructed from Hartreehyphen;Fock calculations and corrected for correlation energy effects. For the larger clusters, a radial dipole ordering of the water molecules in the core of the clusters is found, the effect being more pronounced at the lower temperature. The results of these numerical experiments are compared with results obtained for bulk water and for clusters of 8 water molecules at zero temperature using the same waterhyphen;water potential.