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Moossen, Oliver and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Two interpretations of the cerocene electronic ground state. Chem. Phys. Lett., 594. S. 47 - 51. AMSTERDAM: ELSEVIER. ISSN 1873-4448

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Abstract

Two alternative interpretations are given for the electronic ground state of bis-eta(8)-annulene[8] cerium, cerocene, based on the same relativistic Douglas-Kroll-Hess complete active space all-electron wave-function. Rotations in the spaces of the one-and many-electron wavefunctions, leaving the total energy invariant, show that the system can be viewed as a complex of a closed-shell Ce(IV) ion sandwiched by two aromatic annulene[8] dianions and bonded with a significant Ce 4f - ring pi covalency, or as a Ce(III) ion with an almost atomic-like 4f(1) subconfiguration, coupled to the unpaired electron in the rings highest energy occupied pi orbitals in a Kondo-type fashion. (C) 2014 Elsevier B. V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Moossen, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-445769
DOI:	10.1016/j.cplett.2014.01.022
Journal or Publication Title:	Chem. Phys. Lett.
Volume:	594
Page Range:	S. 47 - 51
Date:	2014
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1873-4448
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 SANDWICH COMPLEXES; OXIDATION-STATE; THOROCENE; URANOCENE; TH; CE Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/44576