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A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-

Öhrn, Anders LU and Karlström, Gunnar LU (2004) In The Journal of Physical Chemistry Part B 108(24). p.8452-8459
Abstract
The hydration (or solvation) of the lithium, sodium, fluoride, and chloride ions are investigated using a combined quantum chemical statistical mechanical model. Radial distribution functions and the distribution of coordination numbers are reported and compared with other recent studies. An algorithm to investigate the geometry of the first solvation shell is proposed and applied to the four hydrated monatomic ions. The combined nature of the model enables an analysis of the coupling between the exchange repulsion and the induction energy. It is found that the coupling for the two cations is insignificant, while the two anions, especially the chloride ion, display a greater coupling between the exchange repulsion and the polarization.... (More)
The hydration (or solvation) of the lithium, sodium, fluoride, and chloride ions are investigated using a combined quantum chemical statistical mechanical model. Radial distribution functions and the distribution of coordination numbers are reported and compared with other recent studies. An algorithm to investigate the geometry of the first solvation shell is proposed and applied to the four hydrated monatomic ions. The combined nature of the model enables an analysis of the coupling between the exchange repulsion and the induction energy. It is found that the coupling for the two cations is insignificant, while the two anions, especially the chloride ion, display a greater coupling between the exchange repulsion and the polarization. Induced dipoles and induction energies of the hydrated ions are also reported. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
108
issue
24
pages
8452 - 8459
publisher
The American Chemical Society
external identifiers
  • wos:000221965400052
  • scopus:17144443030
ISSN
1520-5207
DOI
10.1021/jp049303w
language
English
LU publication?
yes
id
b092afb7-fd2a-46bf-8822-2774106c365b (old id 139653)
date added to LUP
2007-07-17 12:14:46
date last changed
2017-07-23 04:42:49
@article{b092afb7-fd2a-46bf-8822-2774106c365b,
  abstract     = {The hydration (or solvation) of the lithium, sodium, fluoride, and chloride ions are investigated using a combined quantum chemical statistical mechanical model. Radial distribution functions and the distribution of coordination numbers are reported and compared with other recent studies. An algorithm to investigate the geometry of the first solvation shell is proposed and applied to the four hydrated monatomic ions. The combined nature of the model enables an analysis of the coupling between the exchange repulsion and the induction energy. It is found that the coupling for the two cations is insignificant, while the two anions, especially the chloride ion, display a greater coupling between the exchange repulsion and the polarization. Induced dipoles and induction energies of the hydrated ions are also reported.},
  author       = {Öhrn, Anders and Karlström, Gunnar},
  issn         = {1520-5207},
  language     = {eng},
  number       = {24},
  pages        = {8452--8459},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-},
  url          = {http://dx.doi.org/10.1021/jp049303w},
  volume       = {108},
  year         = {2004},
}