Universität zu Köln

Hangele, Tim and Dolg, Michael ORCID: 0000-0002-0538-0837 (2014). Coupled-cluster and DFT studies of the Copernicium dimer including QED effects. Chem. Phys. Lett., 616. S. 222 - 226. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4448

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Abstract

The bond length and dissociation energy of the Copernicium dimer calculated at different levels of theory are presented. The coupled-cluster and the density functional method are used in fully relativistic four-component all-electron calculations and two-component calculations using effective core potentials, which include the Breit contribution and quantum electrodynamic effects. The results show the importance of the spin-orbit coupling and also the Gaunt/Breit contribution, which could be easily included in the pseudopotential calculations. Additionally, a reversal in the trend of the bonding of the group 12 dimers could be shown by analyzing the charge fluctuation and local spin expectation values. (C) 2014 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Hangele, Tim UNSPECIFIED UNSPECIFIED UNSPECIFIED Dolg, Michael UNSPECIFIED orcid.org/0000-0002-0538-0837 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-423007
DOI:	10.1016/j.cplett.2014.10.048
Journal or Publication Title:	Chem. Phys. Lett.
Volume:	616
Page Range:	S. 222 - 226
Date:	2014
Publisher:	ELSEVIER SCIENCE BV
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 MOLECULAR-PROPERTIES; CORRELATION-ENERGY; ELEMENT 111; DENSITY; APPROXIMATION; EXCHANGE; HG Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/42300