🚀 go-pugleaf

This should depend on how this Buckyball is arranged in your structure.

1. If all C60 are oriented the same way with fixed positions 
   in the structure you have simply to use the scattering factors of
   carbon

2. If the Buckyball rotates in the structure you have to estimate
   the scattering factor for C60. The scattering factors are only
   accessible by Harthree-Fock-Calculations (as i know) so you got
   to do that Calculation (i don't know one who did this)

3. The C60 do not rotate in the Structure but is statistically oriented
   in it. In that case you have to do the same as told under 2.
 
best regards Marcu Kraus


On Sat, 4 Dec 1999, Cristal wrote:

> Can someone send the best current estimation for the
> whole C60 molecule scattering factor for X-ray
> (parametrized for polynomial expansion) ?
> 
> Thanks.
> 
> Armel Le Bail
> http://www.cristal.org/
> 
> 
> 
>