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Structures of Cl−(H2O)n and F−(H2O)n (n=2,3,...,15) clusters. Molecular dynamics computer simulations (1994)

Perera, Lalith ; Berkowitz, Max L.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 100 (1994), S. 3085-3093

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.466450

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