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

Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) structural data of a [Cr(H2O)(6)](3+) aqueous solution using nonempirical cation-water potentials. An excellent reproduction 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-O-II) within 0.1 Angstrom.