| Numéro |
J. Phys. Colloques
Volume 47, Numéro C8, Décembre 1986
EXAFS and Near Edge Structure IV
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|---|---|---|
| Page(s) | C8-545 - C8-550 | |
| DOI | https://doi.org/10.1051/jphyscol:19868102 | |
EXAFS and Near Edge Structure IV
J. Phys. Colloques 47 (1986) C8-545-C8-550
DOI: 10.1051/jphyscol:19868102
1 Department of Physics, University of Warwick, GB-Coventry CV4 7AL, Great-Britain
2 EMBL Outstation Hamburg, C/o DESY, Notkestrasse 85, D-2000 Hamburg, F.R.G.
J. Phys. Colloques 47 (1986) C8-545-C8-550
DOI: 10.1051/jphyscol:19868102
MULTIPLE SCATTERING CALCULATIONS FOR BIOLOGICAL CATALYSTS
R.F. PETTIFER1, D.L. FOULIS1 et C. HERMES21 Department of Physics, University of Warwick, GB-Coventry CV4 7AL, Great-Britain
2 EMBL Outstation Hamburg, C/o DESY, Notkestrasse 85, D-2000 Hamburg, F.R.G.
Abstract
A restricted multiple scattering calculation based on the plane wave approximation but retaining Hankel function terms is presented for zinc bound to four imidazole ligands which is an excellent model for many enzyme active sites. The data show that multiple scattering calculations are essential to understand the EXAFS spectrum. It is also shown that Fourier transforms of this data are very sensitive to rotations about an axis perpendicular to the imidazole plane, and less so for out of plane rotations. The Fourier transform beyond shell one is not simply interpretable in terms of metal ligand distances owing to the interference of many multiple scattering paths.