Calculated geometry and paramagnetic hyperfine structure of the Cu-7 cluster

Author	dc.contributor.author	Arratia Pérez, Ramiro
Author	dc.contributor.author	Alvarez Thon, Luis	es_CL
Author	dc.contributor.author	Fuentealba Rosas, Patricio	es_CL
Admission date	dc.date.accessioned	2007-04-24T20:44:56Z
Available date	dc.date.available	2007-04-24T20:44:56Z
Publication date	dc.date.issued	2004-10-21
Cita de ítem	dc.identifier.citation	CHEMICAL PHYSICS LETTERS 397 (4-6): 408-411 OCT 21 2004	en
Identifier	dc.identifier.issn	0009-2614
Identifier	dc.identifier.uri	https://repositorio.uchile.cl/handle/2250/118585
Abstract	dc.description.abstract	All-electron spin polarized DFT calculations have been performed to optimize the pentagonal bipyramidal (D-5h) geometry of the Cu-7 cluster by using the B3LYP and the B3PW1 functionals with different basis sets. Dirac scattered-wave and its non-relativistic limit calculations are used to calculate the Cu-63 hyperfine coupling constants using a first order perturbational procedure. Our calculations for the Cu-7 cluster predict the (2)A(2)" as its ground state. The calculated hyperfine coupling constants are in reasonable agreement with those experimentally determined for Cu-7 in a matrix isolated ESR study by Van Zee and Weltner.	en
Lenguage	dc.language.iso	en	en
Publisher	dc.publisher	ELSEVIER	en
Keywords	dc.subject	EFFECTIVE CORE POTENTIALS	en
Título	dc.title	Calculated geometry and paramagnetic hyperfine structure of the Cu-7 cluster	en
Document type	dc.type	Artículo de revista