Open Access
Table C.6
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the B3LYP/6-311++G(d,p) 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 | 648.29 | 0.0102 | 576.92 | 0.2036 | 738.56 | 0.0000 | 555.22 | 0.0000 | 702.43 | 0.0257 |
| S0 → S2 | 576.80 | 0.2102 | 540.44 | 0.0296 | 735.61 | 0.0000 | 451.62 | 0.0106 | 489.43 | 0.0656 |
| S0 → S3 | 429.40 | 0.9004 | 516.85 | 0.0000 | 669.44 | 0.0200 | 412.23 | 0.0932 | 461.69 | 0.0000 |
| S0 → S4 | 344.12 | 0.0076 | 454.39 | 0.3882 | 621.51 | 0.0000 | 389.36 | 0.1887 | 373.95 | 0.0185 |
| S0 → S5 | 321.20 | 0.0034 | 355.91 | 0.1307 | 561.63 | 0.0000 | 298.23 | 0.0000 | 332.71 | 0.1376 |
| S0 → S6 | 316.23 | 0.0295 | 352.91 | 0.0979 | 458.87 | 0.0054 | 297.63 | 0.1010 | 280.08 | 0.0001 |
| S0 → S7 | 294.05 | 0.0003 | 351.78 | 0.0000 | 423.91 | 0.1899 | 252.80 | 0.0835 | 269.46 | 0.0785 |
| S0 → S8 | 283.84 | 0.0623 | 328.56 | 0.0145 | 409.02 | 0.0000 | 252.00 | 0.0002 | 268.37 | 0.0000 |
| S0 → S9 | 281.33 | 0.2209 | 319.07 | 0.0095 | 397.68 | 0.2135 | 249.21 | 0.2931 | 253.73 | 0.2805 |
| S0 → S10 | 277.17 | 0.0127 | 310.59 | 0.0002 | 371.74 | 0.0000 | 247.34 | 0.0001 | 239.81 | 0.0004 |
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