Structure and Dynamics of Cl(H2O)20 Clusters. The Effect of the Polarizability and the Charge of the Ion
Abstract
The effect of the polarizability and the sign of the ionic charge were studied in C1(H2O)20 clusters using molecular dynamics computer simulation technique. From our simulations we concluded that the reduction in the ionic polarizability did not significantly change the structure and dynamics of C17(H20)20 cluster, but the inversion of the sign of the ionic charge produced a large effect. The energetic considerations helped us to understand why C1 is located on the surface of the duster. By being on the surface the anio permits the creation of the hydrogen bonded network between water molecules and that lowers the total energy of the cluster. Simulations with the inverted sign of the ionic charge correspond to that with a hypothetical C1 ion which is similar in size and polarizability to a Cs+ ion. The dynamical structures and the quenched structures of Cl(H20)20 clusters are compared with the idealized structure of Cs+(H2O)20 cluster proposed recently (A. Selinger and A. W. Castleman, Jr., J. Phys Chem. 95, 8442 (1991)). Aqueous clusters, solvation, polarizability.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1992
- Accession Number
- ADA251094
Entities
People
- L. Perera
- M. Berkowitz
Organizations
- University of North Carolina at Chapel Hill