Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment
(2004) In Journal of molecular structure. Theochem 712(1-3). p.167-173- Abstract
- A combined quantum mechanical statistical mechanical method has been used to study the solvation of the hydronium ion in water. The system is divided in 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 of the ion consists of three water molecules linked by hydrogen bonds to the hydrogen atoms of the ion. The calculations show conformations where up to three water molecules directly interact with the oxygen of the ion. The intramolecular bond length in the ion increases by 0.080 a.u. and the angle decreases in 6.9degrees upon solvation relative to the gas phase value. (C) 2004 Elsevier B.V. All rights... (More)
- A combined quantum mechanical statistical mechanical method has been used to study the solvation of the hydronium ion in water. The system is divided in 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 of the ion consists of three water molecules linked by hydrogen bonds to the hydrogen atoms of the ion. The calculations show conformations where up to three water molecules directly interact with the oxygen of the ion. The intramolecular bond length in the ion increases by 0.080 a.u. and the angle decreases in 6.9degrees upon solvation relative to the gas phase value. (C) 2004 Elsevier B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/152806
- author
- Hermida-Ramon, J M and Karlström, Gunnar LU
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of molecular structure. Theochem
- volume
- 712
- issue
- 1-3
- pages
- 167 - 173
- publisher
- Elsevier
- external identifiers
-
- wos:000226393300022
- scopus:84961974187
- ISSN
- 0166-1280
- DOI
- 10.1016/j.theochem.2004.10.017
- 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
- 072b5e1f-d86e-4875-a01f-c74476c3c64a (old id 152806)
- date added to LUP
- 2016-04-01 15:24:03
- date last changed
- 2023-01-04 17:11:24
@article{072b5e1f-d86e-4875-a01f-c74476c3c64a,
abstract = {{A combined quantum mechanical statistical mechanical method has been used to study the solvation of the hydronium ion in water. The system is divided in 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 of the ion consists of three water molecules linked by hydrogen bonds to the hydrogen atoms of the ion. The calculations show conformations where up to three water molecules directly interact with the oxygen of the ion. The intramolecular bond length in the ion increases by 0.080 a.u. and the angle decreases in 6.9degrees upon solvation relative to the gas phase value. (C) 2004 Elsevier B.V. All rights reserved.}},
author = {{Hermida-Ramon, J M and Karlström, Gunnar}},
issn = {{0166-1280}},
language = {{eng}},
number = {{1-3}},
pages = {{167--173}},
publisher = {{Elsevier}},
series = {{Journal of molecular structure. Theochem}},
title = {{Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment}},
url = {{http://dx.doi.org/10.1016/j.theochem.2004.10.017}},
doi = {{10.1016/j.theochem.2004.10.017}},
volume = {{712}},
year = {{2004}},
}