A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl-
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139653
- author
- Öhrn, Anders LU and Karlström, Gunnar LU
- organization
- publishing date
- 2004
- 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 (ACS)
- external identifiers
-
- wos:000221965400052
- scopus:17144443030
- ISSN
- 1520-5207
- DOI
- 10.1021/jp049303w
- 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
- b092afb7-fd2a-46bf-8822-2774106c365b (old id 139653)
- date added to LUP
- 2016-04-01 16:35:43
- date last changed
- 2023-03-29 01:00:23
@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 (ACS)}},
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}},
doi = {{10.1021/jp049303w}},
volume = {{108}},
year = {{2004}},
}