[Ifeffit] No shift in XANES absorption peak

Matt Newville newville at cars.uchicago.edu
Mon Jun 11 09:12:51 CDT 2018


Hi Disha,

How big are the distance changes you are seeing?  Like Carlo mentioned,
there is a close connection between the set of (bond distance, coordination
number, valence).  See, for example, the very successful Bond Valence
Model  (https://en.wikipedia.org/wiki/Bond_valence_method).  But in an
abstract sense, coordination number and valence are discrete, while values
for bond distance are continuous.   So, there is some range of bond
distances over which the valence does not change

--Matt Newville
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