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Figure 7
Comparison of experimental (solid black line) and simulated (dashed black line) P K-edge XAS for PPh3 (top; first scan from Fig. 2[link]) and PPh4Br (bottom) from TDDFT calculations. The transition energies and relative oscillator strengths are depicted as red bars. Major unoccupied orbital components contributing to the electronic transitions have been assigned to correspond to the Mulliken symbols from Fig. 6[link].

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 25| Part 2| March 2018| Pages 529-536
https://doi.org/10.1107/S1600577518000528
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