Issue 8, 2009
From the journal:

Physical Chemistry Chemical Physics

Which density functional should be used to study actinyl complexes?†

Jonathan P. Austin,a   Neil A. Burton,a   Ian H. Hillier,*a   Mahesh Sundararajana  and  Mark A. Vincenta  

* Corresponding authors

a School of Chemistry, University of Manchester, Manchester, UK
E-mail: ian.hillier@manchester.ac.uk
Fax: +44 (0) 161 275 4734
Tel: +44 (0) 161 275 4686

Abstract

The new M06 functional of Truhlar and co-workers is found to be competitive with high level ab initio methods in the study of the water exchange mechanism of the [UO2(OH2)5]2+ ion, and of the redox potentials of the aqua complexes of [AnO2]2+ (An = U, Np and Pu).

Graphical abstract: Which density functional should be used to study actinyl complexes?

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Article information

DOI
https://doi.org/10.1039/B821577D
Article type
Communication
Submitted
02 Dec 2008
Accepted
18 Dec 2008
First published
09 Jan 2009

Phys. Chem. Chem. Phys., 2009,11, 1143-1145

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Which density functional should be used to study actinyl complexes?

J. P. Austin, N. A. Burton, I. H. Hillier, M. Sundararajan and M. A. Vincent, Phys. Chem. Chem. Phys., 2009, 11, 1143 DOI: 10.1039/B821577D

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