Advanced

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

Hermida-Ramon, J M and Karlström, Gunnar LU (2004) In Journal of molecular structure. Theochem1981-01-01+01:002011-01-01+01:00 712(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:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of molecular structure. Theochem1981-01-01+01:002011-01-01+01:00
volume
712
issue
1-3
pages
167 - 173
publisher
Elsevier
external identifiers
  • wos:000226393300022
  • scopus:11144339309
ISSN
0166-1280
DOI
10.1016/j.theochem.2004.10.017
language
English
LU publication?
yes
id
072b5e1f-d86e-4875-a01f-c74476c3c64a (old id 152806)
date added to LUP
2007-07-17 10:44:39
date last changed
2017-11-30 16:17:04
@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. Theochem1981-01-01+01:002011-01-01+01:00},
  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},
  volume       = {712},
  year         = {2004},
}