Open Access
Table C.2
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the LC-ωHPBE/def2TZVP level of theory.
| Pentacene | PQ | PT | ANQ | PHQ | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | λ [nm] | fosc | |
| S0 → S1 | 449.80 | 0.0331 | 421.36 | 0.6610 | 425.35 | 0.0000 | 420.31 | 0.0000 | 489.49 | 0.0365 |
| S0 → S2 | 441.57 | 0.9800 | 382.46 | 0.0868 | 397.08 | 0.0000 | 370.68 | 0.1275 | 394.11 | 0.0000 |
| S0 → S3 | 377.71 | 0.2880 | 380.40 | 0.0000 | 373.07 | 0.1962 | 331.87 | 0.1839 | 347.78 | 0.1275 |
| S0 → S4 | 279.22 | 0.0001 | 377.41 | 0.1343 | 350.70 | 0.0000 | 314.16 | 0.1215 | 306.34 | 0.1281 |
| S0 → S5 | 252.59 | 0.2474 | 293.47 | 0.0196 | 341.79 | 0.2757 | 250.70 | 0.1787 | 258.78 | 0.2874 |
| S0 → S6 | 243.74 | 0.0045 | 271.78 | 0.4365 | 317.42 | 0.1343 | 236.38 | 0.0000 | 231.77 | 0.0002 |
| S0 → S7 | 236.57 | 0.1020 | 255.72 | 0.0000 | 304.22 | 0.0354 | 215.64 | 0.5016 | 226.21 | 0.0001 |
| S0 → S8 | 234.48 | 0.0002 | 248.88 | 0.5689 | 302.69 | 0.0379 | 215.26 | 0.0003 | 225.36 | 0.2580 |
| S0 → S9 | 226.93 | 0.1490 | 248.68 | 0.3917 | 296.32 | 0.0000 | 209.53 | 0.0000 | 220.49 | 0.1629 |
| S0 → S10 | 225.93 | 0.0000 | 240.62 | 0.1379 | 258.92 | 0.0335 | 204.63 | 0.1073 | 201.85 | 0.1479 |
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