[Ifeffit] Quick first shell fit - Artemis

[Carlo Segre]

If you have any knowledge about the distance between the Rb and Cl, you 
can use that to build a quick first shell FEFF calculation.  You will also 
have to select a geometry but that is less important, I generally assume 
either tetrahedral or octahedral.

Carlo

On Wed, 30 Jul 2014, Karin Julius wrote:

> Hello,
>
> I'm trying to do a quick first shell fit with Artemis for my EXAFS
> measurement of 0.1 M auqeous solution of RbCl.
> I'm especially interested in the first hydration shell of the Rb ion.
> So I made an atoms input file with Rb and O in Rock salt structure. But
> how do I consider the Cl ion in the quick first shell fit? I don't think I
> can overlook the scattering on the Cl ions.
>
>
> Best regards, Karin
>
>
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-- 
Carlo U. Segre -- Duchossois Leadership Professor of Physics
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org