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

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.

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