Hi Karin,
On Wed, Jul 30, 2014 at 8:04 AM, Karin Julius <karin.jul...@tu-dortmund.de> 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 > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > You'll need to make a scattering path for Rb-Cl, say starting with the RbCl crystal structure. Then, you'll want to fit the first shell with a mixture of Rb-O and Rb-Cl, possibly allowing the relative amount of Rb-O to vary in the fit. There are lots of examples of doing that, but the first step is to make the Rb-O and Rb-Cl scattering paths. --Matt
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