Structures of Cl−(H2O)n and F−(H2O)n (n=2,3,...,15) clusters. Molecular dynamics computer simulations

Abstract

We have performed molecular dynamics calculations on Cl⁻(H₂O)_n and F⁻(H₂O)_n (n=2,3,...,15) clusters. The calculations show that the F⁻ ion is solvated in these clusters, while Cl⁻ remains attached to the water in the clusters. We also obtained the minimum energy structures for the Cl⁻(H₂O)_n and F⁻(H₂O)_n (n=6,7,8) clusters. From the comparison of these structures with the dynamical structures we conclude that the solvation of the F⁻ ion is due to the entropy effect.