Journal of Chemical Physics, Vol.100, No.4, 3085-3093, 1994
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.
Keywords:WATER CLUSTERS;GAS-PHASE;NEGATIVE-IONS;PHOTOELECTRON-SPECTROSCOPY;THERMAL CONDITIONS;POLARIZABLE WATER;SOLVATION;HYDRATION;ELECTRON;TRANSITION