Artículo
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
Autor/es | Merkling, Patrick J.
Muñoz Páez, Adela Martínez Fernández, José Manuel Rodríguez Pappalardo, Rafael Sánchez Marcos, Enrique |
Departamento | Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2001 |
Fecha de depósito | 2016-10-26 |
Publicado en |
|
Resumen | Extended 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 ... Extended 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. |
Cita | Merkling, 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. |
Ficheros | Tamaño | Formato | Ver | Descripción |
---|---|---|---|---|
Molecular dynamics based inven ... | 47.84Kb | [PDF] | Ver/ | |