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

Simone Raugei; Michael L. Klein

doi:10.1063/1.1421366

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

Simone Raugei, Michael L. Klein

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

138 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 language	English
Pages (from-to)	196-202
Number of pages	7
Journal	Journal of Chemical Physics
Volume	116
Issue number	1
DOIs	https://doi.org/10.1063/1.1421366
Publication status	Published - Jan 1 2002

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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