XANES for organic molecules and polymer

["N. Zhao" <zhaon2@univmail.cis.mcmaster.ca>]

Dear Feff users,
  I am now trying to simulate XANES for a kind
of polymer(Mw=5000). I am going to begin with
its monomer since the structure of the latter
one is relatively simple. On Feff manual there
is no examples for organic materials, so I
wonder if anybody has any experience on
polymers or other organic molecules with highly
anisotropic crystal structure. Any suggestion
would be very helpful to me.
 Another question is that the atom coordinates
generated by ATOMS is based on single crystal
structure, but in my case, the polymer is only
semi-crystallized. What parameters can I change
in the Feff input file to get a better
agreement with the experiment data?
Cheers,
Ni  


Ni Zhao
Department of Materials Science and Engineering
Mcmaster University
1280 Main Street West
Hamilton, Ont. L8S 4L7, Canada
(905) 525-9140 Ext. 24544