Table 2. Low-lying electronic states for U(C7H7)2–: wavefunction compositions and relative energies obtained from CAS-SR/SO (PT2-SR/SO data in parentheses) a .
| State | Composition b | ΔE (eV) | Composition c | ΔE (eV) |
| CAS(9, 13)-SR | CAS(9, 13)-SO | |||
| 2Σ | (6d+δ)3.95(5f+δ)3.74(5fσ)0.99(5f–δ)0.24 | 0.00 (0.00) | 70%2Σ + 30%2Π | 0.00 (0.00) |
| 2Φ | (6d+δ)3.94(5f+δ)3.74(5fφ)0.99(5f–δ)0.25 | 0.29 (0.40) | 98%2Φ + 2%2Δ | 0.17 (0.28) |
| 2Π | (6d+δ)3.95(5f+δ)3.72(5fπ)0.99(5f–δ)0.23 | 0.50 (0.47) | 92%2Π + 8%2Δ | 0.82 (0.80) |
| 2Δ | (6d+δ)3.94(5f+δ)3.56(5f–δ)0.97(5fφ)0.23(5fπ)0.15 | 1.91 (1.83) | 70%2Π + 30%2Σ | 0.93 (0.92) |
| 100%2Φ | 0.94 (1.06) | |||
| 92%2Δ + 8%2Π | 2.13 (2.07) | |||
| 98%2Δ + 2%2Φ | 2.39 (2.32) | |||
aThe eclipsed experimental geometry is used.
bThe compositions of the SR wave functions are given in terms of the NOs that are significantly populated; the 6d+δ, 5f+δ and 5f–δ notations are used for brevity instead of (πδ–6dδ)+, (πδ–5fδ)+ and (πδ–5fδ)– (see Fig. 8).
cGiven in terms of the SR states on the first column.