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Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.

Hermida-Ramon, J M and Karlström, Gunnar LU (2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(26). p.5217-5222
Abstract
A combined quantum mechanical-statistical mechanical method has been used to study the behavior of the hydroxyl ion in water. The system is divided into three parts, a quantum core (the ion), 89 classical water molecules, and a dielectric continuum. The water molecules are represented using a polarizable potential. The first solvation shell consists of four water molecules, two linked by hydrogen bonds to the oxygen of the ion and the other two linked to the hydrogen of the ion. The intermolecular distances obtained are in the same range as those in previous calculations. The intramolecular bond length in the ion decreases by 0.09 au upon solvation relative to the gas-phase value.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
107
issue
26
pages
5217 - 5222
publisher
The American Chemical Society
external identifiers
  • wos:000183811900009
  • scopus:0037810583
ISSN
1520-5215
DOI
10.1021/jp027770c
language
English
LU publication?
yes
id
35ecf236-be65-42fb-ba77-6e8ca80bc54c (old id 128713)
date added to LUP
2007-07-17 10:42:56
date last changed
2016-04-16 03:22:41
@article{35ecf236-be65-42fb-ba77-6e8ca80bc54c,
  abstract     = {A combined quantum mechanical-statistical mechanical method has been used to study the behavior of the hydroxyl ion in water. The system is divided into three parts, a quantum core (the ion), 89 classical water molecules, and a dielectric continuum. The water molecules are represented using a polarizable potential. The first solvation shell consists of four water molecules, two linked by hydrogen bonds to the oxygen of the ion and the other two linked to the hydrogen of the ion. The intermolecular distances obtained are in the same range as those in previous calculations. The intramolecular bond length in the ion decreases by 0.09 au upon solvation relative to the gas-phase value.},
  author       = {Hermida-Ramon, J M and Karlström, Gunnar},
  issn         = {1520-5215},
  language     = {eng},
  number       = {26},
  pages        = {5217--5222},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.},
  url          = {http://dx.doi.org/10.1021/jp027770c},
  volume       = {107},
  year         = {2003},
}