THEORETICAL STUDY OF COLLECTIVE VIBRATION AMPLITUDE PROPERTIES OF AMORPHOUS ICES

Model structures of low (LDA), high (HDA) and very high (VHDA) density amorphous ices were obtained using the Molecular Dynamics method (MD). Radial distribution function and function of vibrational density of states calculated through the lattice dynamics method are in good agreement with experimental data. The existence of collective vibrations taking part in amorphous ices was confirmed. It was shown that the amplitudes of localized vibrations are more than ten times higher than amplitudes of delocalized vibrations. Molecular distribution on the amplitude of translational and libration vibrations and molecular distribution on the values of potential energy represented the similarity of the amorphous ices properties to crystal ones.

Keywords:
amorphous ice structure, molecular vibrations, computer simulation.
УДК 539.213 + 536.425

THEORETICAL STUDY OF COLLECTIVE VIBRATION AMPLITUDE PROPERTIES OF AMORPHOUS ICES