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dc.creatorChaboy, Jesúses
dc.creatorMuñoz Páez, Adelaes
dc.creatorSánchez Marcos, Enriquees
dc.date.accessioned2016-10-24T11:39:35Z
dc.date.available2016-10-24T11:39:35Z
dc.date.issued2006
dc.identifier.citationChaboy, J., Muñoz Páez, A. y Sánchez Marcos, E. (2006). The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds. Journal of Synchrotron Radiation, 13 (6), 471-476.
dc.identifier.issn0909-0495es
dc.identifier.urihttp://hdl.handle.net/11441/48022
dc.description.abstractA theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper [Cu(II)] compounds showing a distorted nearest-neighborhood around copper is presented. The experimental spectra of CuO and KCuF3 have been compared with computations performed in the framework of the multiple-scattering theory. The results show that ab initio single-channel multiple-scattering calculations are not able to reproduce the experimental spectra. On the contrary, the experimental spectra can be accounted for by using two excitation channels and the sudden limit of the multichannel multiple-scattering theory. The comparison between experimental data and computations indicates that both 3d 9 and 3d10L electronic configurations are needed to account for the absorption process in these systems, suggesting that this is the general case for the K-edge XANES of divalent copper compounds.es
dc.description.sponsorshipComisión Interministerial de Ciencia y Tecnología MAT2005-06806-C04-04 y CTQ2005-03657es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherInternational Union of Crystallographyes
dc.relation.ispartofJournal of Synchrotron Radiation, 13 (6), 471-476.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectMultiple scatteringes
dc.subjectX-ray absorption spectroscopyes
dc.subjectXANESes
dc.titleThe interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compoundses
dc.typeinfo:eu-repo/semantics/articlees
dc.type.versioninfo:eu-repo/semantics/publishedVersiones
dc.rights.accessrightsinfo:eu-repo/semantics/openAccesses
dc.contributor.affiliationUniversidad de Sevilla. Departamento de Química Físicaes
dc.relation.projectIDMAT2005-06806-C04-04es
dc.relation.projectIDCTQ2005-03657es
dc.relation.publisherversion10.1107/S0909049506037800es
dc.identifier.doihttp://dx.doi.org/10.1107/S0909049506037800es
idus.format.extent6 p.es
dc.journaltitleJournal of Synchrotron Radiationes
dc.publication.volumen13es
dc.publication.issue6es
dc.publication.initialPage471es
dc.publication.endPage476es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/48022
dc.contributor.funderComisión Interministerial de Ciencia y Tecnología (CICYT). España

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