[Ifeffit] lfms1

Francisco Garcia garcia.ff.000 at gmail.com
Tue Jun 21 15:46:46 CDT 2011

Dear users,

I have a question about the value lfms1 is the SCF card. What
difference does it make if lfms1=0 (solid) versus lfms1=1 (molecule)
for hydrated metal ion clusters? My understanding from the manual is
that if the metal is the absorber and I am working with cluster, then
lfms1=1. However, if the cluster is sufficiently large (radius=6
Ang--8 Ang), then should it be treated as a solid or molecule? Also,
how crucial are the hydrogen atoms in the scattering process? Can the
EXAFS spectra be computed with only the metal ion and oxygen positions
or the hydrogen positions must be included as well?

Thank you.

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