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@aist.go.jp

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