title: Actinoid(III) Hydration-First Principle Gibbs Energies of Hydration Using High Level Correlation Methods.
abstract: The Gibbs energies of hydration of actinoid(III) ions are evaluated for density functional optimized geometries of [An(H2O)h](3+) complexes (h = 8, 9) at the coupled cluster singles, doubles, and perturbative triples level by means of the incremental scheme. Scalar-relativistic 5f-in-core pseudopotentials for actinoids and basis sets of polarized triple-ζ quality were applied. The calculated Gibbs energies for the octa- and nona-aquo complexes agree within 1% with the experimental values which are available only for uranium and plutonium. Compared to the hydrate complexes of the lanthanoid(III) ions those of the actinoid(III) series are slightly less stable.
authors.affiliation: Institute for Theoretical Chemistry, Universität zu Köln , Greinstraße 4, D-50939 Cologne, Germany.
authors.forename: Norah
authors.initials: N
authors.lastname: Heinz
authors.affiliation: Institute for Theoretical Chemistry, Universität zu Köln , Greinstraße 4, D-50939 Cologne, Germany.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institute for Theoretical Chemistry, Universität zu Köln , Greinstraße 4, D-50939 Cologne, Germany.
authors.forename: Michael
authors.initials: M
authors.lastname: Dolg