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Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case

dc.creatorMerkling, Patrick J.es
dc.creatorMuñoz Páez, Adelaes
dc.creatorMartínez Fernández, José Manueles
dc.creatorRodríguez Pappalardo, Rafaeles
dc.creatorSánchez Marcos, Enriquees
dc.date.accessioned2016-10-26T12:41:50Z
dc.date.available2016-10-26T12:41:50Z
dc.date.issued2001
dc.identifier.citationMerkling, P.J., Muñoz Páez, A., Martínez Fernández, J.M., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2001). Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case. Physical Review B - Condensed Matter and Materials Physics, 64 (1), 122011-122014.
dc.identifier.issn1098-0121es
dc.identifier.urihttp://hdl.handle.net/11441/48185
dc.description.abstractExtended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ Cr(H2O)6 ]3+ aqueous solution using nonempirical cation-water potentials. An excellent re- production of the experimental spectrum was achieved. A simple estimation of Debye-Waller factors of the multiple-scattering paths is deduced from MD simulations. The influence of the single-scattering path due to the second hydration shell as compared with the multiple-scattering paths within the first hydration shell allows a reasonable determination of the second hydration shell distance R(Cr-OII) within 0.1 Å.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Physical Societyes
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physics, 64 (1), 122011-122014.
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleMolecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution casees
dc.typeinfo:eu-repo/semantics/articlees
dcterms.identifierhttps://ror.org/03yxnpp24
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.publisherversion10.1103/PhysRevB.64.012201es
dc.identifier.doihttp://dx.doi.org/10.1103/PhysRevB.64.012201es
idus.format.extent4 p.es
dc.journaltitlePhysical Review B - Condensed Matter and Materials Physicses
dc.publication.volumen64es
dc.publication.issue1es
dc.publication.initialPage122011es
dc.publication.endPage122014es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/48185

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