Table 2.
The main configurations in CASSCF wave function of the two low-lying states of oligorylenes. The orbital symmetry, and the selected weight (>0.10) in the wave function are given.
| Molecules | Elec. States | Wave functions | |
|---|---|---|---|
| Perylene | B1u | Single excitation: HOMO (au) → LUMO (b1g) | 0.84 |
| B3g | Single excitation: HOMO-1 (b2g) → LUMO (b1g) | 0.27 | |
| Single excitation: HOMO (au) → LUMO + 1 (b3u) | 0.38 | ||
| Terrylene | B1u | Single excitation: HOMO (au) → LUMO (b1g) | 0.88 |
| 2Ag | Double excitation: HOMO (au) → LUMO (b1g) | 0.44 | |
| Single excitation: HOMO (au) → LUMO + 1 (au) | 0.19 | ||
| Single excitation: HOMO – 1 (b1g) → LUMO (b1g) | 0.19 | ||
| Quaterrylene | 2Ag | Double excitation: HOMO (au) → LUMO (b1g) | 0.43 |
| Single excitation: HOMO (au) → LUMO + 1 (au) | 0.15 | ||
| Single excitation: HOMO – 1 (b1g) → LUMO (b1g) | 0.17 | ||
| B1u | Single excitation: HOMO (au )→ LUMO (b1g) | 0.89 |