[Ifeffit] relation between DW factors in uranyls

Kelly, Shelly D. SKelly at anl.gov
Thu Oct 30 17:38:51 CST 2003


> This is in response to Shelly's post for MS references.  For 
> linear multiple scattering, I like to use this paper: 
> 
>     Hudson, EA; et. al. (1996) Phys Rev B 54(1) 156-165 
> 
> It uses the uranyl ion specifically in this example and has a 
> short section in the introduction about the relations between 
> single and multiple scattering D-W parameters.
> 
> Hope this is vaguely what you were looking for.... 
> 
> 
>     Sam  

Hi Sam and John,

I just wanted to say thank-you to the ifeffit mailing list. Sam, the reference was indeed helpful.  And thanks to John for his derivation.  This is what I learned about relating sigma2 values for the uranyl.

For a linear uranyl moiety (UO2), where the atoms are all in a line O1-U-O2, the sigma2 values can be approximated like this:

U-O1-U:  sigma2-s.s. (single scattering sigma2)
U-O1-U-O1-U:  sigma2 = 4 * sigma2-s.s.
U-O1-U-O2-U:  sigma2 ~ 2 * sigma2-s.s.
U-O1-O2-U:    sigma2 ~ 2 * sigma2-s.s.

This information has been published in Hudson et al. PRB V54 n1, pg 156 (1996).


Shelly







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