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dc.creatorMerkling, Patrick J.es
dc.creatorAyala Espinar, Reglaes
dc.creatorMartínez Fernández, José Manueles
dc.creatorRodríguez Pappalardo, Rafaeles
dc.creatorSánchez Marcos, Enriquees
dc.date.accessioned2016-10-24T11:38:02Z
dc.date.available2016-10-24T11:38:02Z
dc.date.issued2003
dc.identifier.citationMerkling, P.J., Ayala Espinar, R., Martínez Fernández, J.M., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2003). Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure. Journal of Chemical Physics, 119 (13), 6647-6654.
dc.identifier.issn0021-9606es
dc.identifier.urihttp://hdl.handle.net/11441/48021
dc.description.abstractX-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion aqueous solution and from model structures. The MC simulation relies on a recently developed and tested polarizable potential based on ab initio potential energy surfaces. A comparison with the experimental K-edge Br spectrum of a 0.3 M YBr3 aqueous solution was performed. XANES spectra are reproduced acceptably only if statistical fluctuations are included, which is performed in this work by using snapshots from computer simulation. As expected, single scattering BrO contributions are dominant in the case of the EXAFS region. Due to this fact, Br- in water is a good model system for studying the influence of the distribution of distances on the determination of structural parameters. Then, a parallel study of the data analysis procedure of the experimental EXAFS spectrum and those theoretically computed from the structures supplied by the MC simulation, was carried out. The shape of the distribution function and its asymmetry must be taken into account in a practical way to obtain a more accurate determination of the BrO first-shell distance. A further refinement consists in using the computer simulation to extrapolate the BrO distance from the experimental EXAFS spectrum. In this way, a BrO distance of 3.44±0.07 Å and a coordination number of 6±0.5 were determinedes
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Institute of Physics Publising LLCes
dc.relation.ispartofJournal of Chemical Physics, 119 (13), 6647-6654.
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.titleInterplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structurees
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.publisherversionhttps://dx.doi.org/10.1063/1.1603719es
dc.identifier.doi10.1063/1.1603719es
idus.format.extent8 p.es
dc.journaltitleJournal of Chemical Physicses
dc.publication.volumen119es
dc.publication.issue13es
dc.publication.initialPage6647es
dc.publication.endPage6654es
dc.identifier.idushttps://idus.us.es/xmlui/handle/11441/48021

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