Journal of Physical Chemistry, Vol.98, No.43, 11034-11039, 1994
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 potential for the benzene...Ar interaction. The relative populations of energetically less favorable two-sided structures were found to be higher than the populations of one-sided isomers for all the clusters under study. The highest temperature at which the cluster can exist for a reasonable time interval (1 ns) is about 50 K for all the clusters investigated.
Keywords:BENZENE-ARGON CLUSTERS;ABINITIO 2ND-ORDER;MOLLER-PLESSET;DIPOLE-MOMENT;ISOMERS;MICROSOLVATION;STABILIZATION;DIMER