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EXAFS calculations using Debye-Waller factors deduced from inelastic neutron scattering

By Matthew L. Hanham and Robert F. Pettifer


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

Topics: QC
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