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.