Theoretical study of X-ray photoelectron diffraction for fixed-in-space CO molecules

Graphical abstract: Diffraction patterns of 1s photoelectrons from fixed-in-space CO molecules have been calculated using multiple-scattering approach, and their energy dependence has been compared with EXAFS. - Abstract: Diffraction patterns of 1s photoelectrons from fixed-in-space CO molecules have been calculated using full multiple-scattering formula in photoelectron kinetic energy region of εk=50-500eV. The forward scattering intensities gradually increase as a function of εk, whereas the backward scattering intensities oscillate. It has been shown that the backward oscillating structures in calculations taking into up to double scattering converge into those of full multiple-scattering calculations. The present analyses of the oscillating structures show the similarity and difference with those of EXAFS.