Hi Paul,
I was hoping someone else would answer
your question. I have an idea. It might not be a good idea.
Look up the MSRD term that you get from Grant’s
DFT parameterizations for the first Zn-S bond. Play around with the Einstein model
for a Zn-S bond of the correct distance for the first Zn-S bond, to determine
the correct Einstein temperature that gives the MSRD value that you looked up
from Grant’s DFT. Then use that Einstein temperature and the Einstein model for
the Zn-O bond of the water molecule.
--It might work….
Cheers,
Shelly
From:
ifeffit-bounces@millenia.cars.aps.anl.gov
[mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Paul Fons
Sent: Thursday, July 26, 2007 9:29
PM
To:
Subject: [Ifeffit] Debye Waller
factors for Water Molecules
I am analyzing some Zn organo-metallic protein complexes
and have take EXAFS data at low temperature at the Zn edge. I am now in
the midst of trying to fit the data. For the mean squared relative
displacement terms, I am using Grant's DFT parameterizations for the
Zn-cysteine system. This is working fine. In one of my complexes, I
also have a water molecule within the "first shell". Does
anyone have a suggestion for a reasonable MSRD term for this (at 20 K)?
Paul
Dr.
Paul Fons
Nano-Optics
Reseach Team
Team
Leader
National
Institute for Advanced Industrial Science & Technology
METI
Center
for Applied Near-Field Optics Research (CANFOR)
AIST
Central 4, Higashi 1-1-1
Tsukuba,
tel.
+81-298-61-5636
fax.
+81-298-61-2939
email: paul-fons@aist.go.jp
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