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

Simone Raugei, Michael L. Klein

Research output: Contribution to journalArticle

135 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

Fingerprint

Solvation
Bromides
solvation
bromides
Ions
Polarization
Molecules
Water
water
Anions
molecules
ions
simulation
polarization
anions
aqueous solutions

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 journalArticle

@article{91b7bd5911254050a7b163bda5f8d51c,
title = "An ab initio study of water molecules in the bromide ion solvation shell",
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.",
author = "Simone Raugei and Klein, {Michael L.}",
year = "2002",
month = "1",
day = "1",
doi = "10.1063/1.1421366",
language = "English",
volume = "116",
pages = "196--202",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "1",

}

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 -