Computer Simulation Studies of the Phase Transition in Compressible Deuteroammonium Chloride

Abstract

The effects of pressure on the dynamical behaviour of an ND t ion near the A transition under the influence of its nearest neighbours in deuteroammonium chloride have been studied by using the computer simulation technique. The well-known Lennard Jones (6-12) potential is used as the representative interaction between ND t and CI-. The libration frequency of the ND t ion is estimated to be approximately 130 and 145 cm -1 at pressures of 1 atm and 3 kbar respectively.