A Molecular Dynamics Investigation of Rare-Gas Solvated Cation−Benzene Clusters Using a New Model Potential

Abstract

The main static and dynamic properties of some ionic heteroclusters, involving K+, C6H6, and Ar, have been investigated. A new representation of the intermolecular potential energy, which takes into account both electrostatic and non-electrostatic contributions to the overall noncovalent interaction, was used. Dynamical calculations were performed for a microcanonical ensemble. Particular attention was paid to the opening of the isomerization and dissociation processes for K+-C6H6-Ar(n) and to the formation of some of its fragments at increasing temperatures of the cluster considered.