Hi Karin,

On Wed, Jul 30, 2014 at 8:04 AM, Karin Julius <karin.julius@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

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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