A REALISTIC MOLECULAR-DYNAMICS SIMULATION OF THE PLASTIC CRYSTALLINE PHASE OF NEOPENTANE .2. INDIVIDUAL ORIENTATIONAL DYNAMICS

For a ''realistic'' model of the ODIC phase of neopentane, the single, particle orientational dynamics is analyzed; the data has been obtain ed previously by a molecular dynamics simulation. The orientational mo tion of the molecules from one potential well to another is studied by analyzing their orientational trajectories directly and through the t emporal self correlation of an appropriate symmetrized rotator functio n. Self correlation functions of other rotators give information on th e librational motion of the molecules at the bottom of the orientation al potential wells. The mean orientational potential is shown to bette r represent this librational motion than the reorientational dynamics. The method for determining which rotator functions have to be used to describe the different types of motion makes use of the symmetry grou p of the orientational wells.