Issue 4, 2007

Approaching actinide(+III) hydration from first principles

Abstract

A systematic computational approach to AnIII hydration on a density-functional level of theory, using quasi-relativistic 5f-in-core pseudopotentials and valence-only basis sets for the AnIII subsystems, is presented. Molecular structures, binding energies, hydration energies, and Gibbs free energies of hydration have been calculated for [AnIII(OH2)h]3+ (h = 7, 8, 9) and [AnIII(OH2)h−1·OH2]3+ (h = 8, 9), using large (7s6p5d2f1g)/[6s5p4d2f1g] AnIII and cc-pVQZ O and H basis sets within the COSMO implicit solvation model. AnIII preferred primary hydration numbers are found to be 8 for all AnIII at the gradient-corrected density-functional level of theory. Second-order Møller–Plesset perturbation theory predicts preferred primary hydration numbers of 9 and 8 for AcIII–MdIII and NoIII–LrIII, respectively.

Graphical abstract: Approaching actinide(+III) hydration from first principles

Article information

Article type
Paper
Submitted
27 Sep 2006
Accepted
14 Nov 2006
First published
06 Dec 2006

Phys. Chem. Chem. Phys., 2007,9, 459-465

Approaching actinide(+III) hydration from first principles

J. Wiebke, A. Moritz, X. Cao and M. Dolg, Phys. Chem. Chem. Phys., 2007, 9, 459 DOI: 10.1039/B614092K

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