[Ifeffit] Spectra for ions?

Jeff Terry terryj at iit.edu
Thu Jan 22 15:42:01 CST 2004


This is a difficult thing to do. Assuming I read your question 
I believe that you are trying to calculate the XANES from a Mn2+, Mn3+,
etc, ion.

The only way that I have been able to get reasonable results is to 
accurately calculate
the XANES with FEFF using a couterion in its correct position. This has 
to some very large calculations on my part.  The ION card in FEFF is not
terribly effective which is too bad, but I understand the difficulty. I 
almost suggest that it be removed.

I have done many calculations for Mn compounds that I have been working
on over the last couple of years and am pretty happy with the 
theoretical agreement that I have been getting, lately.

This may have been a better question for the feffusers mailing list.

Jeff Terry

On Jan 22, 2004, at 3:28 PM, k-kupiecki at northwestern.edu wrote:

> Hi ,
> I'm trying to help a collegue who would like to use FEFF to simulate
> X-ray absorption spectra for a single ion (i.e. Mn+2, Mn+3, Mn+4...)
> through the Mn L3/L2 edge.  Since this is quite different from using 
> for EXAFS like I'm used to... I could really use some help in figuring
> out how to accomplish this.
> We were also trying to figure out a way to remove the background from 
> his
> experimental absorption spectra -- can Athena do this (or does Athena
> only work on EXAFS spectra)?  If not, does anyone do this type of thing
> and have suggestions?
> Thanks!!!
> Sincerely,
> Kristine Witkowski
> Northwestern University
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