Dynamics of Rb+-benzene and Rb+-benzene-Arn (n≤3) clusters

The potential energy function of the Rb+-benzene cluster and of some of its At solvated variants is here modeled using a combination (pairwise sum) of ion(atom)-molecular bond and ion-molecular charges interaction contributions which provide, respectively, the non electrostatic and the electrostatic terms of the total non covalent intermolecular potential energy. In particular, such interaction contributions have been represented using, in addition to the ion(atom) polarizability, the bond polarizability tensor components and the charge distribution which account, respectively, for the polarizability and the quadrupolar moment of the benzene molecule. On the resulting potential energy surface, dynamical calculations have been carried out for the microcanonical ensemble by focusing on isomerization processes and on the effect of the mass of the cation. (c) 2006 Elsevier B.V. All rights reserved.