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Figure 11
A fit of the satellite XES (Eem) using the ab initio shake-off values as the relative intensities, At in equation (2[link]). The background spectrum has been subtracted so we only have the Kα3,4 profile with no diagram spectrum. The incident energy is Einc = 9100 eV. The 2s spectrum has quite the wrong structure and would require a significant energy offset and correction. The 2p theoretical spectrum predicts the two main peaks with accurate energies, but predicts a different peak shape from experiment and omits the shoulder. Including both components and using the theoretical ab initio shake probabilities for their relative amplitudes represents the experimental data well, [\chi^{2}_{r} = 2.6].

IUCrJ
Volume 11| Part 4| July 2024| Pages 620-633
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524005165