Molecular dynamics of ice Ih using a polarizable potential

Using a polarizable potential, a phonon density of states was calculated for ice1h using molecular dynamics methods with the aim of investigating the origin of the two peaks found in the neutron scattering spectrum of iceIh at 28 and 37meV.(1, 2) Many simple pair potentials have been used in molecular and lattice dynamics simulations, but so far none have been able to produce this splitting. One important way in which these potential can and are being extended is in the addition of polarization. This paper uses the 'Sprik Klein'(3), (4) polarizable method (previously used in water calculations) in order to determine the effect on the phonon density of states in the region of interest. It is seen that this produces a possible splitting (34 and 43 meV) and bares a similarity to the results of Sciortino et al for deuterated ice Ih(5).