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Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

Opened Access Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure

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Autor: Merkling, Patrick J.
Ayala, Regla
Martínez Fernández, José Manuel
Pappalardo, Rafael R.
Sánchez Marcos, Enrique
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2003
Publicado en: Journal of Chemical Physics, 119 (13), 6647-6654.
Tipo de documento: Artículo
Resumen: X-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 carri...
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Cita: Merkling, P.J., Ayala, R., Martínez Fernández, J.M., Pappalardo, R.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.
Tamaño: 623.1Kb
Formato: PDF

URI: http://hdl.handle.net/11441/48021

DOI: http://dx.doi.org/10.1063/1.1603719

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