ON THE THERMODYNAMIC CHARACTERISTICS OF THE BENZENE CENTER-DOT-CENTER-DOT-CENTER-DOT-AR-2 COMPLEX - AN APPLICATION OF THE AB INITIO INTERMOLECULAR POTENTIAL

摘要

The benzene ... Ar-2 cluster was studied by constant energy molecular dynamics simulations using the ab initio intermolecular potential for the benzene ... Ar interaction. The relative population of the energetically less favorable one-sided structure was found to be higher that the population of the global minimum (two-sided structure). The preference of the energetically less stable structure was explained by the entropy effect. The thermodynamic functions (entropy, internal energy, and free energy) were calculated independently by integration of the canonical distribution function. (C) 1996 John Wiley & Sons, Inc. [References: 34]