An EXAFS calculation using known four-body correlations

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. © 1996 American Physical Society.