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1P and 2P absorption properties of TBT, TPT and TTzT from TD-CAM-B3LYP/6-31G* calculations in vacuo.
| Excited state |
Energy/eV | σ(2) / GM a | fb | Wavefunction composition |
|---|---|---|---|---|
| tt-TBT | ||||
| S2 | 4.40 | 528 | 0.04 | (H-1→L) |
| tt-TPT | ||||
| S4 | 4.30 | 851 | 0.07 | (H-1→L) |
| tt-TTzT | ||||
| S2 | 4.00 | 2820 | 0.50 | (H→L+1) |
| S3 | 4.04 | 5.3×105 | 0.05 | (H-1→L) |
2P absorption cross-section for linearly polarized light
1P oscillator strength.
