A molecular dynamics study for the isomerization of Ar solvated (benzene)2-K+ heteroclusters

A dynamical study of the (benzene)2-K+ heteroclusters solvated by Ar atoms has been performed using an analytical force field of the atom (ion)-bond type. An analysis of the relevant calculated structural and energetic properties of these systems is made to understand involved molecular processes. The key effect found in the calculations is the tieing up of the two rings to sandwich K+ and the weaking of this effect by solvation.