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

Asbjörn Holt, Gunnar Karlström, José Manuel Hermida-Ramón

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1 Citation (SciVal)

Abstract

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.
Original languageEnglish
Pages (from-to)1098-1104
JournalThe Journal of Physical Chemistry Part B
Volume115
Issue number5
DOIs
Publication statusPublished - 2011

Bibliographical note

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)

Subject classification (UKÄ)

  • Theoretical Chemistry

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