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Gunnar Karlström

Professor emeritus

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Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents

Author

  • Gunnar Karlström
  • Per Linse
  • Clifford E. Woodward

Summary, in English

General expressions for two-center electrostatic potential correlations and its use to determine (i) the effective interaction between simple ions in a dipolar solvent and (ii) the dielectric permittivity of the solvent are proposed. Such two-center potential correlations were determined from Monte Carlo simulations of spherically confined dipolar particles embedded in a dielectric medium described by using an image charge approximation. The deduced dielectric permittivities increased with increasing dipolar moment, and at large dipole moments the effective interaction displayed an attractive first minimum. (C) 2010 American Institute of Physics.

Department/s

  • Computational Chemistry
  • Physical Chemistry

Publishing year

2010

Language

English

Publication/Series

Journal of Chemical Physics

Volume

132

Issue

8

Document type

Article

Publisher

American Institute of Physics (AIP)

Topic

  • Theoretical Chemistry (including Computational Chemistry)
  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 0021-9606