An EXAFS calculation using known four-body correlations

  • Loeffen P
  • Pettifer R
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Abstract

An EXAFS calculation has been performed for the zinc tetraimidazole
molecular cluster, which includes thermal four-body correlations,
established from inelastic neutron scattering. Partial contributions
to the fine structure are shown at several temperatures. Decompositions
of the thermal damping in terms of the vibrational normal modes are
given for individual scattering paths. Full vibrational information
permits a quantitative comparison between theory and experiment without
recourse to fitting. Differences between theory and experiment persist,
setting limits on the systematic errors still present in theory

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Authors

  • P. W. Loeffen

  • R. F. Pettifer

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