[Ifeffit] Query regarding inequivalent sites in the EXAFS fitting

[s440697 at stud.uni-goettingen.de]

Hi,

does your proceeding make sense for XANES calculations, too? For example
for an atom-cluster with some sulfur absorber?

best regards,
Eckhard


>
> Hi Bindu:
>
> On Fri, 29 Feb 2008, Bindu R. wrote:
>
>>
>> Could you please tell me if there is an option to do the EXAFS fitting
>> for a compound having the absorbing atoms at two inequivalent
>> crystallographic sites.
>>
>
> The simplest way to do this is to prepare 2 distinct FEFF calculations,
> each with the central atom being a different site.  You will then be able
> to import the first path of each calculation into the model.  You will
> have to make sure that the parameters you use for the two different paths
> are set up consistently.  Also remember that if the two sites have
> different multiplicities, this will have to be reflected in the amplitude
> factors of the two paths.
>
>
> Hope this helps,
>
> Carlo
>
> --
> Carlo U. Segre -- Professor of Physics
> Associate Dean for Special Projects, Graduate College
> Illinois Institute of Technology
> Voice: 312.567.3498            Fax: 312.567.3494
> segre at iit.edu   http://www.iit.edu/~segre   segre at debian.org
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---------------------------------
Eckhard Bosman
e.bosman at stud.uni-goettingen.de
+49 (0)551-39-14441
Raum: E0.104
Institut für Röntgenphysik
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37077 Göttingen
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