[Ifeffit] problem with E0 (enot) parameters

Scott Calvin SCalvin at slc.edu
Fri Jun 19 07:48:41 CDT 2009

Hi Darek,

OK, so if the K, H, and O don't affect the fit much for the C and N,  
and the K, H, and O are returning nonsensical values, then a logical  
possibility is that the E0's for C and N are correct. If you add 12 eV  
to the E0 you chose in Athena, where in the spectrum does it fall? Is  
it still before the white line? If so, it seems to me you don't have a  
problem. If not, then we have to ponder further.

--Scott Calvin
Sarah Lawrence College

On Jun 19, 2009, at 8:28 AM, Zajac, Dariusz A. wrote:

> Hi Scott,
> look also at H and O,
> but for me and for this fit important are only W-C and W-C-N bondings.
> This sample is an reference sample for other cyano-brigded networks.  
> So
> you suggest to focuse on K ions? how can it help with first 2 peaks? K
> is at ~5A.
> I have analysed in larger R space only to see how the spectrum behave.
> contribution from K, O etc. at k highers than 5A is for me too low to
> analyse it resonable for such compound.
> I have attached in the previus post the last version of results.  
> Anyway,
> enots for C and N do not change if I am enlarging R region (when I am
> including next paths, also for K).
> about material I am quite sure ;) and crystal structure is from
> literature
> in the attachment you will find bmp file of the fit: data, fit, bkg  
> and
> K path.
> fitting ranges k(3-15) R(1.7-6) dk 2 dr 0.5, phase correction -  
> first C
> cheers
> darek

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