Table 1.
Intensity Weighted Average Energies and Areas for total valence-to-core regions and individual peaks (1–5) from experiment and calculation. Calculated Areas correspond to the sums of the oscillator strengths of the predicted transitions and were multiplied with 1000, but otherwise unscaled. Calculated IWAEs were shifted by 59.2 eV.
| Total | 1 | 2 | 3 | 4 | 5 | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Peak (eV) | Area | Peak (eV) | Area | Peak (eV) | Area | Peak (eV) | Area | Peak (eV) | Area | Peak (eV) | Area | ||
| exp | 1 | 6531.1 | 39.60 | 6515.4 | 2.90 | 6519.3 | 6.93 | 6526.3 | 6.13 | 6530.8 | 8.65 | 6535.1 | 14.99 |
| 2 | 6531.4 | 37.79 | 6516.2 | 3.20 | 6519.2 | 4.64 | 6525.8 | 6.01 | 6530.3 | 9.27 | 6534.7 | 14.67 | |
| 3 | 6533.2 | 33.63 | 6517.1 | 4.28 | – | – | 6525.5 | 6.30 | 6529.9 | 8.47 | 6534.4 | 14.57 | |
|
| |||||||||||||
| calc | 1 | 6530.8 | 19.13 | 6517.2 | 0.68 | 6520.4 | 3.11 | 6525.5 | 0.40 | 6530.0 | 3.17 | 6534.8 | 11.77 |
| 2 | 6530.6 | 19.76 | 6517.7 | 2.07 | 6520.7 | 1.60 | 6525.9 | 0.42 | 6530.6 | 5.54 | 6535.0 | 10.13 | |
| 3a | 6531.0 | 18.70 | 6518.5 | 2.71 | – | – | 6526.2 | 0.58 | 6530.6 | 5.54 | 6535.0 | 9.86 | |
| 3b | 6530.7 | 18.28 | 6519.2 | 3.12 | – | – | 6526.3 | 0.71 | 6530.7 | 5.33 | 6535.1 | 9.12 | |