ON THE THERMODYNAMIC CHARACTERISTICS OF THE BENZENE CENTER-DOT-CENTER-DOT-CENTER-DOT-AR-2 COMPLEX - AN APPLICATION OF THE AB-INITIO INTERMOLECULAR POTENTIAL
J. Vacek et P. Hobza, ON THE THERMODYNAMIC CHARACTERISTICS OF THE BENZENE CENTER-DOT-CENTER-DOT-CENTER-DOT-AR-2 COMPLEX - AN APPLICATION OF THE AB-INITIO INTERMOLECULAR POTENTIAL, International journal of quantum chemistry, 57(4), 1996, pp. 551-557
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 energet
ically less favorable one-sided structure was found to be higher that
the population of the global minimum (two-sided structure). The prefer
ence of the energetically less stable structure was explained by the e
ntropy effect. The thermodynamic functions (entropy, internal energy,
and free energy) were calculated independently by integration of the c
anonical distribution function. (C) 1996 John Wiley & Sons, Inc.