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Updated: Mar 30, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Actinoid(III) Hydration-First Principle Gibbs Energies of Hydration Using High Level Correlation Methods
Norah Heinz1, Jun Zhang1, Michael Dolg1
1Institute for Theoretical Chemistry, Universität zu Köln , Greinstraße 4, D-50939 Cologne, Germany.
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.
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