Dear all, 

 

I am trying to analyze neutron diffraction data with GSAS. I am
currently working on hydrogen storage and trying to find out where the
D2 adsorption sites could be in the sample (Fourier Map = DELF + FOURIER
+ FORSH). I am puzzled because GSAS allows you to add one atom of
Deuterium at a time, but I actually don't know to put into GSAS that I
want only D2 molecules. The contribution from D2 is not simply the two
contributions from two atoms of D. Is there any way to do it with GSAS?
If I only put one atom, then it gives me an occupancy (for a given
atomic position) >1 which is not easy to analyze.

 

As a last solution I could just constrain 2 atoms but that would mean
that I know exactly where the molecules are.

 

I hope I have been clear enough, let me know if there is a possible way 

 

Regards

 

Irvin Telepeni 


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