I am looking for a way to reliably get the anomalous x-ray scattering coefficients, f' and f'', for a structure, where the same element sits on multiple sites. In theory it should be possible to calculate the effect of the local coordination on the ideal function directly from the crystal structure. Is there a software that does this? And how reliable are the results likely to be?
The new VESTA version is able to calculate the structure factors with and without anomalous coefficients for some different energies. http://jp-minerals.org/vesta/en/
For the coefficients you might have a look at e.g. http://www.nist.gov/pml/data/ffast/
To my knowledge the calculation is also implemented in http://cctbx.sourceforge.net
Hope that helps
Regards
Dominique
@Dominique: VESTA is a nice tool, thanks for pointing it out, but it uses only tabulated scattering coefficients for its calculation, which are the same for all atoms of one type regardless of coordination and charge. But just these changes to the coefficients are what I am looking for.
@Daniel: I see ...
Perhaps you already know this one:
http://dx.doi.org/10.1107/S0365110X6500004X
and similar...
Seems you will have to go deep into quantum mechanics ...
Possibly these kind of calculations are possible with DFT approaches,
although i´m not aware of a direct implementation for that problem.
Regards
Dominique
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