Infrared and Raman spectra of hexagonal ice in the lattice-mode region

Abstract

A simple point-charge (SPC) rigid-molecule effective pair potential has been used to calculate the density of states, infrared absorption and Raman spectrum of ice Ih in the lattice-mode region. The long-range dipole–dipole interactions have been included in the calculation of the crystal dynamics, but not the explicit contribution of polarization effects. Polarization (induction) is, however, invoked to calculate the infrared and Raman spectra. The calculated and measured infrared spectra agree rather well, but there are some significant differences for the Raman spectra which likely reflect inadequacies in both the potential model and the assumed interaction-induced dipole mechanism.