Universität zu Köln

Heinz, Norah, Zhang, Jun and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Actinoid(III) Hydration-First Principle Gibbs Energies of Hydration Using High Level Correlation Methods. J. Chem. Theory Comput., 10 (12). S. 5593 - 5599. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

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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-zeta 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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Heinz, Norah UNSPECIFIED UNSPECIFIED UNSPECIFIED Zhang, Jun UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-421478
DOI:	10.1021/ct5007339
Journal or Publication Title:	J. Chem. Theory Comput.
Volume:	10
Number:	12
Page Range:	S. 5593 - 5599
Date:	2014
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1549-9626
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language TRIVALENT LANTHANIDE; ACTINIDE; THERMODYNAMICS; IONS; APPROXIMATION; SEPARATION; CHEMISTRY; LIGANDS; MODEL Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/42147