Issue 7, 2005
From the journal:

Physical Chemistry Chemical Physics

Influence of polarization and many body quantum effects on the solvation shell of Al(iii) in dilute aqueous solution—extended ab initio QM/MM MD simulations

Thomas S. Hofer,a   Bernhard R. Randolfa  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: +43-512-507-5160

Abstract

Structural properties of the hydrated Al(III) ion have been investigated by ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations at double zeta HF quantum mechanical level including only the first and first plus second hydration shell into the QM region. The coordination number in the first shell was found to be 6.0 in both cases, but the inclusion of the second shell into the QM region causes significant changes in the properties of the hydrate. Several structural parameters such as angular distribution functions, radial distribution functions and tilt- and θ-angle distributions were used to fully characterise the hydration structure of Al(III).

Graphical abstract: Influence of polarization and many body quantum effects on the solvation shell of Al(iii) in dilute aqueous solution—extended ab initio QM/MM MD simulations

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Article information

DOI
https://doi.org/10.1039/B417491G
Article type
Paper
Submitted
17 Nov 2004
Accepted
15 Feb 2005
First published
02 Mar 2005

Phys. Chem. Chem. Phys., 2005,7, 1382-1387

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Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution—extended ab initio QM/MM MD simulations

T. S. Hofer, B. R. Randolf and B. M. Rode, Phys. Chem. Chem. Phys., 2005, 7, 1382 DOI: 10.1039/B417491G

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