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 | |
| Publication status | Published - Jan 1 2002 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
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Cite this
Raugei, S., & Klein, M. L. (2002). An ab initio study of water molecules in the bromide ion solvation shell. Journal of Chemical Physics, 116(1), 196-202. https://doi.org/10.1063/1.1421366