Molecular-dynamics-based investigation of scattering path contributions tothe EXAFS spectrum: The Cr3+ aqueous solution case - art. no. 012201

Authors
Merkling, PJ Munoz-Paez, A Martinez, JM Pappalardo, RR Marcos, ES
Citation
Pj. Merkling et al., Molecular-dynamics-based investigation of scattering path contributions tothe EXAFS spectrum: The Cr3+ aqueous solution case - art. no. 012201, PHYS REV B, 6401(1), 2001, pp. 2201
Citations number
22
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6401
Issue
1
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010701)6401:1<2201:MIOSPC>2.0.ZU;2-R
Abstract
Extended x-ray absorption fine structure spectra were computed based on mol ecular-dynamics (MD) structural data of a [Cr(H2O)(6)](3+) aqueous solution using nonempirical cation-water potentials. An excellent reproduction of t he experimental spectrum was achieved. A simple estimation of Debye-Waller factors of the multiple-scattering paths is deduced from MD simulations. Th e 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 dista nce R(Cr-O-II) within 0.1 Angstrom.