Table 4. Electron binding energies (in eV) in KUO3 as deduced from the calculated density of states down to U-4f electrons. Energies given in brackets refer to the energy range where density of states show multiplet structure, which is especially the case in the valence molecular orbitals. Experimental data are from X-ray photoelectron spectroscopy experiments from Liu et al. (2009 ▸) and from Lopez et al. (2017 ▸). Experimental uncertainties in Liu’s data refer to the line width at half maximum.
| Atom-nl j | Calculated KUO3 | XPS (Liu) | XPS (Lopez) |
|---|---|---|---|
| U-4f 5/2 | 385.1 (1) | 391.0 (1.9) | 390.947 |
| U-4f 7/2 | 373.9 (1) | 380.1 (1.8) | 379.857 |
| K-2s 1/2 | 353.9 (1) | – | – |
| U-5s 1/2 | 314.7 (1) | – | – |
| K-2p 1/2 | 281.4 (1) | – | – |
| K-2p 3/2 | 278.5 (1) | – | – |
| U-5p 1/2 | 251.4 (1) | – | – |
| U-5p 3/2 | 195.2 (1) | – | – |
| U-5d 3/2 | 102.1 (1) | – | – |
| U-5d 5/2 | 93.7 (1) | – | – |
| U-6s 1/2 | 43.3 (1) | – | – |
| K-3s 1/2 | 26.7 (1) | – | – |
| U-6p 1/2 / O-2s | 25.3 (2) | – | – |
| U-6p 3/2 / O-2s | [12; 20] | – | – |
| K-3p 1/2 / O-2s / O-2p | 10.4 (3) | – | – |
| U-5f 5/2 / K-3p 3/2 / O-2p | [1; 6] | – | – |