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 |
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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