Structure and dynamics in hexagonal ice : a molecular dynamics simulation with an ab initio polarizable and flexible potential

摘要: We perform a molecular dynamics simulation of the hexagonal solid phase water, using new polarizable and flexible potential which has been derived from quantum mechanical calculations. calculate compare with available experimental data structure, density states in translational, librational, vibrational regions as well acoustic dispersion relations. The structure condensed is found to be agreement recent interpretation neutron scattering Kuhs Lehmann [W. F. M. S. Lehmann, J. Phys. (Paris) 48, C1, 3 (1987)]. collective low frequency modes simulated ice are good c‐axis direction but 20% softer plane.