Monte Carlo simulations of I-2(-) (CO2)(16) and I-2(-) (N2O)(16) clusters.Minimum energy structures and solvation energy

Structures of the I-2(-) (CO2)(16) and I-2(-) (N2O)(16) clusters have been studied along the dissociation path of the halide ion. Minimum energy struc tures and solvation energies have been estimated. The influence of the elec trostatic interaction on the I; charge distribution and the structure of th e solvation shell has been discussed. It has been shown that the small dipo le moment of the N2O molecule does not have much influence on the cluster p roperties, and the large quadrupole moments of both solvent clusters give t he major contribution into electrostatic interactions. The structure of the clusters is more sensitive to different potential models than to the dipol e moment of the N2O molecule. (C) 2000 Elsevier Science Ltd. All rights res erved.