Universität zu Köln

Weigand, Anna, Cao, Xiaoyan ORCID: 0000-0002-3438-575X, Hangele, Tim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium. J. Phys. Chem. A, 118 (13). S. 2519 - 2531. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-5215

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Abstract

Small-core pseudopotentials for actinium, thorium, and protactinium have been energy-adjusted to multiconfiguration Dirac Hartree-Fock reference data based on the Dirac Coulomb Breit Hamiltonian and the Fermi nucleus model. Corresponding optimized valence basis sets of polarized valence quadruple-c quality are presented. Atomic test calculations for the first four ionization potentials show satisfactory results at both the Hartree-Fock and the multireference averaged coupled-pair functional level. Highly correlated Fock-space coupled cluster calculations demonstrate that the new pseudopotentials yield ionization potentials, which are in excellent agreement with corresponding all-electron results and experimental data. The pseudopotentials and basis sets supplement a similar set previously published for uranium.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Weigand, Anna UNSPECIFIED UNSPECIFIED UNSPECIFIED Cao, Xiaoyan UNSPECIFIED orcid.org/0000-0002-3438-575X UNSPECIFIED Hangele, Tim UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-440871
DOI:	10.1021/jp500215z
Journal or Publication Title:	J. Phys. Chem. A
Volume:	118
Number:	13
Page Range:	S. 2519 - 2531
Date:	2014
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-5215
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 CONSISTENT 5F-IN-CORE PSEUDOPOTENTIALS; HARTREE-FOCK; BASIS-SETS; ADJUSTED PSEUDOPOTENTIALS; IONIZED THORIUM; IONIZATION; ENERGIES; POTENTIALS; ELEMENTS; FR Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/44087