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 This message has been checked for viruses but the contents of an attachment may still contain software viruses, which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation.
