Effect of polarizability of halide anions on the ionic solvation in water clusters

S. Yoo, Y. A. Lei, X. C. Zeng

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

Effect of polarizability of halide anions on the ionic solvation in water solvation was investigated. Various combinations of polarizable/nonpolarizable water and anion models were considered. it was found that the free energy change is on the order of 1 kcal/mol, indicating that the Cl- can easily access the surface region of the Dang-Chang water slab.

Original languageEnglish (US)
Pages (from-to)6083-6091
Number of pages9
JournalJournal of Chemical Physics
Volume119
Issue number12
DOIs
StatePublished - Sep 22 2003

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Solvation
halides
Anions
solvation
anions
Water
water
Free energy
slabs
free energy

ASJC Scopus subject areas

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

Cite this

Effect of polarizability of halide anions on the ionic solvation in water clusters. / Yoo, S.; Lei, Y. A.; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 119, No. 12, 22.09.2003, p. 6083-6091.

Research output: Contribution to journalArticle

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