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EXAFS calculations using Debye-Waller factors deduced from inelastic neutron scattering
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Hanham, Matthew L. and Pettifer, Robert F. (1999) EXAFS calculations using Debye-Waller factors deduced from inelastic neutron scattering. In: N(2)M Workshop on Neutrons and Numerical Methods, GRENOBLE, FRANCE, DEC, 1998. Published in: NEUTRONS AND NUMERICAL METHODS-N(2)M, 479 pp. 167-171. ISBN 1-56396-838-X. doi:10.1063/1.59462 ISSN 0094-243X.
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Official URL: https://doi.org/10.1063/1.59462
Abstract
An EXAFS calculation has been performed for the zinc tetraimidazole molecular cluster, which includes thermal damping corrections established from inelastic neutron scattering. Analytic expressions for the damping factors involving multiple scattering path variances are discussed and some variances shown. Explicit calculation of thermal parameters enables a quantitive comparison between experiment and theory to be carried out, without the need for fitting. For one particular code (FEFF6), differences between theory and experiment are evident.
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Series Name: | AIP CONFERENCE PROCEEDINGS | ||||
Journal or Publication Title: | NEUTRONS AND NUMERICAL METHODS-N(2)M | ||||
Publisher: | AMER INST PHYSICS | ||||
ISBN: | 1-56396-838-X | ||||
ISSN: | 0094-243X | ||||
Editor: | Johnson, MR and Kearley, GJ and Buttner, HG | ||||
Official Date: | 1999 | ||||
Dates: |
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Volume: | 479 | ||||
Number of Pages: | 5 | ||||
Page Range: | pp. 167-171 | ||||
DOI: | 10.1063/1.59462 | ||||
Publication Status: | Published | ||||
Title of Event: | N(2)M Workshop on Neutrons and Numerical Methods | ||||
Location of Event: | GRENOBLE, FRANCE | ||||
Date(s) of Event: | DEC, 1998 |
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