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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

physical review. b, condensed matter

Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>aqueous solution case

Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: TheCr3+aqueous solution case