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Gunnar Karlström

Professor emeritus

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

Author

  • Terie Tofteberg
  • Anders Öhrn
  • Gunnar Karlström

Summary, in English

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.

Department/s

  • Computational Chemistry

Publishing year

2006

Language

English

Pages

436-439

Publication/Series

Chemical Physics Letters

Volume

429

Issue

4-6

Document type

Article

Publisher

Elsevier

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 0009-2614