Journal of Physical Chemistry B, Vol.101, No.32, 6237-6242, 1997
Effects of Potentials on the Vibrational Dynamics of Ice
Since the observation of the molecular optic peaks at 28 and 37 meV in the inelastic by using inelastic neutron scattering spectra for ice Ih,(1) reproducing the double-peak feature is presenting considerable challenge and controversy. Although there are a number of lattice and molecular dynamic calculations in the literature, none of them can reproduce the complete integrated phonon density of states to match the features seen in the neutron scattering spectra. Our lattice dynamical model(1) shows that two quite distinct hydrogen bond force constants are required in order to reproduce the measured phonon density of states. In this paper, we try to examine the dynamical properties of the existing potentials and to resolve some of the issues related to this topic.