An ab initio study of water molecules in the bromide ion solvation shell

Simone Raugei, Michael L. Klein

Research output: Contribution to journalArticle

136 Citations (Scopus)

Abstract

Ab initio CPMD simulations on the solvation dynamics of Br- in aqueous solution HBr at 1.6 M were carried out. It was found that the anion is asymmetrically solvated by water. The simulations fully take into account polarization and many-body effects and, when compared to previous classical MD simulations with and without polarizable potential models, confirm the importance of polarization in determining the water exchange rate.

Original languageEnglish
Pages (from-to)196-202
Number of pages7
JournalJournal of Chemical Physics
Volume116
Issue number1
DOIs
Publication statusPublished - Jan 1 2002

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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