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

J M Hermida-Ramon; Gunnar Karlström

doi:10.1021/jp027770c

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

J M Hermida-Ramon, Gunnar Karlström

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	5217-5222
Journal	The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	107
Issue number	26
DOIs	https://doi.org/10.1021/jp027770c
Publication status	Published - 2003

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry

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10.1021/jp027770c

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

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 Gunnar Karlstr{\"o}m",

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year = "2003",

doi = "10.1021/jp027770c",

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AU - Hermida-Ramon, J M

AU - Karlström, Gunnar

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

U2 - 10.1021/jp027770c

DO - 10.1021/jp027770c

M3 - Article

SN - 1520-5215

VL - 107

SP - 5217

EP - 5222

JO - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

IS - 26

ER -

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

Abstract

Bibliographical note

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