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Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water

Tofteberg, Terie ; Öhrn, Anders LU and Karlström, Gunnar LU (2006) In Chemical Physics Letters 429(4-6). p.436-439
Abstract
We report results from a theoretical study on the solvation of the divalent cations of Mg, Ca and Sr in water at infinite dilution. The ions are treated at the Hartree-Fock level with an explicit solvent model. Electrostatics, polarization and exchange repulsion contribute to the Hamiltonian. The dominating coordination number for the ions increases from 6 for Mg through 7 for Ca to 8 for Sr. A broadening of the first peak in the radial distribution function is seen when going down the periodic system. (c) 2006 Elsevier B.V. All rights reserved.
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; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
429
issue
4-6
pages
436 - 439
publisher
Elsevier
external identifiers
  • wos:000241097900018
  • scopus:33748708416
ISSN
0009-2614
DOI
10.1016/j.cplett.2006.08.075
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
c5adaf7c-b5ac-46a6-948e-159dc490b1ed (old id 388559)
date added to LUP
2016-04-01 16:06:10
date last changed
2023-01-04 21:21:29
@article{c5adaf7c-b5ac-46a6-948e-159dc490b1ed,
  abstract     = {{We report results from a theoretical study on the solvation of the divalent cations of Mg, Ca and Sr in water at infinite dilution. The ions are treated at the Hartree-Fock level with an explicit solvent model. Electrostatics, polarization and exchange repulsion contribute to the Hamiltonian. The dominating coordination number for the ions increases from 6 for Mg through 7 for Ca to 8 for Sr. A broadening of the first peak in the radial distribution function is seen when going down the periodic system. (c) 2006 Elsevier B.V. All rights reserved.}},
  author       = {{Tofteberg, Terie and Öhrn, Anders and Karlström, Gunnar}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  number       = {{4-6}},
  pages        = {{436--439}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2006.08.075}},
  doi          = {{10.1016/j.cplett.2006.08.075}},
  volume       = {{429}},
  year         = {{2006}},
}