[Ifeffit] Questions on Correlated Debye in FEFF6

[Bennett, Doran (D)]

Hi Everyone,

I have just recently begun learning about EXAFS and running EXAFS simulations using FEFF6. I have a few very basic questions about the underlying calculations for the correlated Debye model implemented in FEFF6 (called by "DEBYE" keyword). For the questions below, I am assuming I input a single crystallographic structure and want the correlated Debye model to simulate the influence of a thermal distribution on the EXAFS spectrum.  I would appreciate any insight you can give me into the questions below. I would also welcome any and all references for the original papers where that is appropriate.

1. Are the Debye-Waller factors calculated for each path individually? (It seems like they should be since the paths will have different levels of influence from the thermal distribution of atomic positions)

2. Assuming the DW factors are calculated path-by-path, is the magnitude of the DW  factor determined by assuming the total path length R is the appropriate length to use for the correlation term in the Debye spectral density? It seems like it would not be reasonable to treat all paths of the same R as having the same Debye-Waller factor since a single scattering path and multiple scattering paths are perturbed by a different set of relative atomic motion that are likely to have different correlations. I couldn't locate a clear statement about how this calculations is actually done within the code.

3. Is the C1 shift that results from the vibrational motion normal to the bond axis along a path incorporated in the calculation? (Presumably using \Delta C1 = sigma_perp^2/(2<r>)) And is this formula still appropriate in multiple-scattering paths?

4. Assuming the C1 shift is incorporated, does the correlated Debye model assume that the perpendicular and parallel displacements have the same spectral density?



Thank you for the assistance!

Doran



Doran I. G. Bennett
The Dow Chemical Company
Core R&D, Inorganic Material and Heterogeneous Catalysis
Phone: (610)-244-7062
Alternate Phone: (630)-222-2906

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