Dear Konstantin,
why would you want to do that? If you change the distance between A-B
you the distance between B-A changes by the same amount. If you move the
absorber away from let's say the centre of an octaeder you would split
the (next) nearest neighbours shell into different shells with different
distances. If the differences are large enough and the resolution of
your EXAFS spectrum sufficient you would see more than one (first
neighbours) peak in the FT of your EXAFS spectrum. But that would be
another model that you would feed into FEFF before you start your second
fit. Technically you would fneed to define the position of all atoms in
your model in world-coordinates. So the absorber would no longer be at
0,0,0. I would guess that this would make the computation and the model
more complex or at least less intuitive.
Best regards,
Edmund
On 06.10.23 10:09, bi...@phys.uni-sofia.bg wrote:
Dear all,
I have a general question regarding the mechanism employed in the fitting
procedures implemented in Artemis.
How exactly is performed a fit? Do we have a fixed
central atom (absorbing/emitting atom) and only the distances to the
neighbors included in the probed pathways are varied, i.e. by varying the
coordinates of the corresponding neighbor atoms, or during
the fitting process Artemis can vary the position of the absorption center
too? Could the procedure be constrained in such a way that the scattering
pathways are adjusted by only varying the coordinates of the central atom?
With kind regards,
Konstantin Bikov
PhD Student at the Physics Department
of the University of Sofia, Bulgaria
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