Monte Carlo simulations of I2- (CO2)16 and I2- (N2O)16 clusters. Minimum energy structures and solvation energy

Structures of the I2- (CO2)16 and I2- (N2O)16 clusters have been studied along the dissociation path of the halide ion. Minimum energy structures and solvation energies have been estimated. The influence of the electrostatic interaction on the I2- charge distribution and the structure of the solvation shell has been discussed. It has been shown that the small dipole moment of the N2O molecule does not have much influence on the cluster properties, and the large quadrupole moments of both solvent clusters give the major contribution into electrostatic interactions. The structure of the clusters is more sensitive to different potential models than to the dipole moment of the N2O molecule.