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Gunnar Karlström

Professor emeritus

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Calculation of the Molecular and Atomic Properties of Selected Anions in Water.

Author

  • Asbjörn Holt
  • Gunnar Karlström
  • José Manuel Hermida-Ramón

Summary, in English

The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in water using a combined quantum chemical statistical mechanics simulation model that explicitly takes into account the Pauli repulsion as well as the electrostatic coupling between the QM system and the classical surroundings. It is shown that the surrounding molecules significantly reduce both the polarizability and the size of the anions. For the formate ions, local properties have been computed.

Department/s

  • Computational Chemistry

Publishing year

2011

Language

English

Pages

1098-1104

Publication/Series

The Journal of Physical Chemistry Part B

Volume

115

Issue

5

Document type

Article

Publisher

The American Chemical Society (ACS)

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1520-5207