Open Access
Table C.8
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the B3LYP/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 | 649.15 | 0.0097 | 574.60 | 0.2070 | 738.84 | 0.0000 | 557.68 | 0.0000 | 695.63 | 0.0245 |
| S0 → S2 | 577.03 | 0.2074 | 538.25 | 0.0309 | 717.35 | 0.0000 | 448.30 | 0.0112 | 485.48 | 0.0640 |
| S0 → S3 | 429.81 | 0.8902 | 516.17 | 0.0000 | 655.06 | 0.0204 | 409.76 | 0.0886 | 465.25 | 0.0000 |
| S0 → S4 | 344.38 | 0.0073 | 452.53 | 0.3939 | 619.73 | 0.0000 | 387.73 | 0.1828 | 371.61 | 0.0196 |
| S0 → S5 | 321.05 | 0.0032 | 353.92 | 0.0935 | 563.77 | 0.0000 | 300.42 | 0.0000 | 331.23 | 0.1306 |
| S0 → S6 | 316.29 | 0.0293 | 351.12 | 0.1330 | 456.14 | 0.0057 | 296.59 | 0.0959 | 281.00 | 0.0001 |
| S0 → S7 | 294.45 | 0.0005 | 349.44 | 0.0000 | 421.98 | 0.1867 | 252.91 | 0.0958 | 269.20 | 0.0000 |
| S0 → S8 | 284.58 | 0.0581 | 327.19 | 0.0131 | 411.22 | 0.0000 | 252.52 | 0.0001 | 269.13 | 0.0750 |
| S0 → S9 | 281.98 | 0.2176 | 317.87 | 0.0106 | 395.81 | 0.2040 | 249.43 | 0.2778 | 254.07 | 0.2990 |
| S0 → S10 | 277.44 | 0.0128 | 309.85 | 0.0000 | 373.01 | 0.0000 | 248.07 | 0.0000 | 240.18 | 0.0004 |
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