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Figure 6
Molecular orbital diagram of PPh3 and PPh4+ from DFT calculations. Kohn–Sham orbitals of the highest occupied and lowest unoccupied molecular orbitals are shown on the left (PPh3) and right (PPh4+). Unoccupied MOs depicted in red are those involved in the calculated P K-edge XAS transitions (TDDFT) in Fig. 7[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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