Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment.
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128713
- author
- Hermida-Ramon, J M and Karlström, Gunnar LU
- organization
- publishing date
- 2003
- 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 (ACS)
- external identifiers
-
- wos:000183811900009
- scopus:84961985401
- ISSN
- 1520-5215
- DOI
- 10.1021/jp027770c
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- 35ecf236-be65-42fb-ba77-6e8ca80bc54c (old id 128713)
- date added to LUP
- 2016-04-01 15:48:37
- date last changed
- 2023-01-04 19:18:54
@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 (ACS)}}, 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}}, doi = {{10.1021/jp027770c}}, volume = {{107}}, year = {{2003}}, }