Structures and energetics of monovalent ion-water microclusters

Shen-shu Sung, Peter C. Jordan

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

We have applied the polarizable water model to molecular dynamics simulations of water microclusters of alkali metal cations and halogen anions. We find that this model, with two adjustable parameters, yields stabilization energies in good agreement with Hartree-Fock calculations and with experimental data. Several new, low energy, less symmetric configurations of the ion-water microclusters are obtained. These are particularly favored by the larger, more polarizable ions.

Original languageEnglish (US)
Pages (from-to)4045-4051
Number of pages7
JournalThe Journal of Chemical Physics
Volume85
Issue number7
DOIs
StatePublished - Jan 1 1986

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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