Calculated energiesa and atomic compositionsb of selected virtual molecular orbitals for Ce(C8H8)2.
| Orbital | Energy (eV) | MO (DFT) | |||||
|---|---|---|---|---|---|---|---|
| C 2s | C 2p | M 4f | M 5d | M 6s | M 6p | ||
| 1b2g (Ce–C nb) | 4.57 | 0 | 0.98 | 0 | 0 | 0 | 0 |
| 1b1u (Ce–C nb) | 4.23 | 0 | 0.96 | 0 | 0 | 0 | 0 |
| 2e1g (5d-π) | 2.25 | −0.15 | 0.14 | 0 | 0.63 | 0 | 0 |
| 2e2g (5d-δ) | 1.78 | −0.01 | 0.22 | 0 | 0.76 | 0 | 0 |
| 1e3g (Ce–C nb) | 1.37 | 0 | 0.96 | 0 | 0 | 0 | 0 |
| 2e3u (4f-ϕ) | 1.09 | 0 | 0.89 | 0.07 | 0 | 0 | 0 |
| 2a1g (5d-σ) | −0.82 | 0.02 | 0.02 | 0 | 0.77 | 0.06 | 0 |
| 2e1u (4f-π) | −1.77 | 0 | 0.00 | 0.98 | 0 | 0.01 | 0 |
| 1e3u (4f-ϕ) | −1.84 | 0 | 0.05 | 0.95 | 0 | 0 | 0 |
| 2e2u (4f-δ) | −1.85 | 0 | 0.24 | 0.76 | 0 | 0 | 0 |
| 2a2u (4f-σ) | −2.01 | 0 | 0.02 | 0.98 | 0 | 0 | 0 |
a
Alpha spin-orbital energies are reported.
b
The use of a non-orthogonal basis set can cause Mulliken analysis to have nonphysical results such as compositions >100%, or <0.85 The lowest energy MOs are the antibonding LUMO.