Journal
PHYSICAL REVIEW B
Volume 64, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.092201
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available