Issue 44, 2008
From the journal:

Physical Chemistry Chemical Physics

Local density corrected three-body distribution functions for probing local structure reorganization in liquids

Anirban Bhattacharjee,a   Thomas S. Hofer*a  and  Bernd M. Rode*a  

* Corresponding authors

a Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, Innsbruck, Austria
E-mail: Bernd.M.Rode@uibk.ac.at
Fax: +43-512-507-2714
Tel: +43-512-507-5161

Abstract

Three-body distribution functions are calculated for metal ions in an aqueous medium in order to investigate and characterise solvent structure reorganization. Based on the existing formulation of three body correlation function, a local density correction is introduced to enable a comparison of different sub-regions within a solvate as well as different systems, thus taking into account the varying density arising from the influence of the solute.

Graphical abstract: Local density corrected three-body distribution functions for probing local structure reorganization in liquids

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Article information

DOI
https://doi.org/10.1039/B807305H
Article type
Paper
Submitted
30 Apr 2008
Accepted
11 Aug 2008
First published
30 Sep 2008

Phys. Chem. Chem. Phys., 2008,10, 6653-6657

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Local density corrected three-body distribution functions for probing local structure reorganization in liquids

A. Bhattacharjee, T. S. Hofer and B. M. Rode, Phys. Chem. Chem. Phys., 2008, 10, 6653 DOI: 10.1039/B807305H

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