Accession Number:

ADA273474

Title:

Structures of Cl-(H20)n and F-(H2O)n(n=2,3,...15) Clusters. Molecular Dynamics Computer Simulations

Descriptive Note:

Technical rept.

Corporate Author:

NORTH CAROLINA UNIV AT CHAPEL HILL DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1993-11-01

Pagination or Media Count:

43.0

Abstract:

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.

Subject Categories:

  • Inorganic Chemistry
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE