[Ifeffit] Cumulant expansion fittings
John J. Rehr
jjr at phys.washington.edu
Sun Jan 25 11:51:35 CST 2009
Hi everyone,
I would like to add to Marco Vaccari's remarks that the physical quantities
involved in the XAFS cumulants involve displacement-displacement correlations,
e.g. <vec r_i . vec r_j> and hence are sensitive to correlations in lattice
directionality. Thus for example u_par and u_perp have an implicit pair
of indices
u_par = (vec r_i - vec r_j). hat R_ij
vec u_perp = (vec r_i - vec r_j) - u_par hat R_ij
and contain information about the nature of the three dimensional structure
and its fluctuations in a system.
As a consequence these quantities and their ensemble averages also differ
from the corresponding lattice displacements in XRD.
J. Rehr
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