Structures of Cl-(H20)n and F-(H2O)n(n=2,3,...15) Clusters. Molecular Dynamics Computer Simulations
NORTH CAROLINA UNIV AT CHAPEL HILL DEPT OF CHEMISTRY
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We have performed molecular dynamics calculations on CI-H2On and F-H2On n2,3,...15 clusters. The calculations show that the F- ion is solvated in these clusters, while CI- remains attached to the water in the clusters. We also obtained the minimum energy structures for the CI-H2On and F-H2On n6,7,8 clusters. From the comparison of these structures with the dynamical structures we conclude that the solvation of F- ion is due to the entropy effect.
- Inorganic Chemistry
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy