[Ifeffit] McMaster correction
Scott Calvin
dr.scott.calvin at gmail.com
Thu Jun 16 19:28:18 CDT 2011
Hi all,
I've been pondering the McMaster correction recently.
My understanding is that it is a correction because while chi(k) is
defined relative to the embedded-atom background mu_o(E), we almost
always extract it from our data by normalizing by the edge step. Since
mu_o(E) drops gradually above the edge, the normalization procedure
results in oscillations that are too small well above edge, which the
McMaster correction then compensates for. It's also my understanding
that this correction is the same whether the data is measured in
absorption or fluorescence, because in this context mu_o(E) refers
only to absorption due to the edge of interest, which is a
characteristic of the atom in its local environment and is thus
independent of measurement mode.
So here's my question: why is existing software structured so that we
have to put this factor in by hand? Feff, for instance, could simply
define chi(k) consistently with the usual procedure, so that it was
normalized by the edge step rather than mu_o(E). A card could be set
to turn that off if a user desired. Alternatively, a correction could
be done to the experimental data by Athena, or automatically within
the fitting procedure by Ifeffit.
Of course, having more than one of those options could cause trouble,
just as the ability to put sigma2 into a feff calculation and in to
Ifeffit sometimes does now. But wouldn't it make sense to have it
available (perhaps even the default) at one of those stages?
--Scott Calvin
Sarah Lawrence College
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