A MOLECULAR-DYNAMICS STUDY OF THE BENZENE...AR2 COMPLEX - APPLICATIONOF THE NONEMPIRICAL AB-INITIO AND EMPIRICAL LENNARD-JONES 6-12 POTENTIALS

The benzene...Ar2 Cluster was studied by constant energy molecular dyn amics simulations. Three different types of intermolecular potential w ere used; two were based on ab initio data, and the third is the stand ard empirical 6-12 Lennard-Jones potential. The relative populations o f the (210) and (111) isomers, which are almost constant in the temper ature interval investigated, amount to 63%:37%, 60%:40% and 61%:39% fo r the ab initio potentials and Lennard-Jones potential, respectively. The highest temperature at which the cluster can exist for a time inte rval longer than 1 ns is close to 40 K.