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 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
An ab initio study of water molecules in the bromide ion solvation shell. / Raugei, Simone; Klein, Michael L.
In: Journal of Chemical Physics, Vol. 116, No. 1, 01.01.2002, p. 196-202.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - An ab initio study of water molecules in the bromide ion solvation shell
AU - Raugei, Simone
AU - Klein, Michael L.
PY - 2002/1/1
Y1 - 2002/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0036140587&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0036140587&partnerID=8YFLogxK
U2 - 10.1063/1.1421366
DO - 10.1063/1.1421366
M3 - Article
AN - SCOPUS:0036140587
VL - 116
SP - 196
EP - 202
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -