Open Access
Table C.9
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the MN15/6-311G++(p,d) 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 | 562.71 | 0.0163 | 508.61 | 0.3110 | 533.46 | 0.0000 | 507.58 | 0.0000 | 616.01 | 0.0293 |
| S0 → S2 | 511.04 | 0.3867 | 471.58 | 0.0395 | 505.37 | 0.0000 | 417.58 | 0.0429 | 453.56 | 0.0000 |
| S0 → S3 | 413.34 | 0.8038 | 449.61 | 0.0000 | 499.93 | 0.0004 | 380.78 | 0.1493 | 431.52 | 0.0830 |
| S0 → S4 | 313.36 | 0.0030 | 426.94 | 0.3970 | 484.97 | 0.0407 | 359.08 | 0.1610 | 341.84 | 0.0614 |
| S0 → S5 | 286.09 | 0.0736 | 325.05 | 0.0355 | 439.36 | 0.0000 | 275.23 | 0.1412 | 300.45 | 0.1732 |
| S0 → S6 | 283.33 | 0.0044 | 316.20 | 0.2422 | 413.95 | 0.0212 | 271.63 | 0.0000 | 263.27 | 0.0002 |
| S0 → S7 | 264.91 | 0.0593 | 310.41 | 0.0000 | 391.34 | 0.2734 | 240.95 | 0.0003 | 255.79 | 0.0000 |
| S0 → S8 | 262.00 | 0.1007 | 290.15 | 0.0541 | 385.13 | 0.0000 | 236.44 | 0.3466 | 251.77 | 0.0968 |
| S0 → S9 | 260.85 | 0.2103 | 285.05 | 0.0149 | 363.98 | 0.1890 | 235.34 | 0.0000 | 240.44 | 0.4006 |
| S0 → S10 | 256.29 | 0.0002 | 276.08 | 0.2575 | 328.79 | 0.0000 | 228.54 | 0.1177 | 226.77 | 0.0005 |
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