Abstract
Single scattering calculations of photoelectron diffraction (PhD) spectra from S adsorbed on Ni{100} are presented which investigate the influence of non-structural parameters on the sensitivity of the spectra to take-off angle and on the agreement with the experimental results of the Berkeley group. Some important comparisons are made concerning the relative importance of complications and simplifications in the related techniques of LEED and surface EXAFS. It is concluded that single scattering calculations do provide a realistic basis for structural determinations with PhD, but the scattering process has an enhanced degree of localisation which can be attributed to correlated thermal vibrations and elastic scattering damping. Some account of these effects must be included in the calculations to get the best agreement with experiment, but this can be achieved simply and can even lead to shorter computational times. Some comparisons with analysis using Fourier transform methods are made.
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