Molecular dynamics study of reorientational motion in solid benzene

Abstract

The nature of molecular reorientations in a molecular dynamics simulation of crystalline benzene is extensively studied. The model is shown to reproduce well the experimentally determined temperature and pressure dependence of the reorientation rate. The correlations of reorientational events are examined in more detail than is possible experimentally; reorientations are found to occur predominantly as isolated events, both spatially and temporally, contrary to some previous ideas.