A MOLECULAR-DYNAMICS STUDY OF THE BENZENE...AR(N) (N=3-5) COMPLEX USING THE AB-INITIO INTERMOLECULAR POTENTIAL

The benzene...Ar-n (n = 3-5) clusters were studied by constant-energy molecular dynamics simulations using the ab initio intermolecular pote ntial for the benzene...Ar interaction. The relative populations of en ergetically less favorable two-sided structures were found to be highe r than the populations of one-sided isomers for all the clusters under study. The highest temperature at which the cluster can exist for a r easonable time interval (1 ns) is about 50 K for all the clusters inve stigated.