[Ifeffit] Debye Waller factors for Water Molecules

[Kelly, Shelly D.]

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 at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of Paul Fons
Sent: Thursday, July 26, 2007 9:29 PM
To: XAFS Analysis using Ifeffit
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, Ibaraki JAPAN 305-8568

 

tel. +81-298-61-5636

fax. +81-298-61-2939

 

email: paul-fons at aist.go.jp

 

The following lines are in a Japanese font

 

〒305-8562 茨城県つくば市つくば中央東 1-1-1

産業技術総合研究所

近接場光応用工学研究センター

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ポール・フォンス

 





 

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