Open Access
Table C.7
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the B3LYP/TZVP 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 | 647.00 | 0.0105 | 574.60 | 0.2070 | 740.93 | 0.0000 | 554.44 | 0.0000 | 697.85 | 0.0269 |
| S0 — S2 | 575.96 | 0.2116 | 538.25 | 0.0309 | 738.59 | 0.0000 | 450.13 | 0.0104 | 487.85 | 0.0656 |
| S0 → S3 | 428.30 | 0.8999 | 516.17 | 0.0000 | 673.41 | 0.0191 | 410.93 | 0.0948 | 459.06 | 0.0000 |
| S0 → S4 | 343.56 | 0.0080 | 452.53 | 0.3939 | 622.61 | 0.0000 | 388.07 | 0.1925 | 372.76 | 0.0174 |
| S0 → S5 | 321.10 | 0.0036 | 353.92 | 0.0935 | 560.99 | 0.0000 | 297.11 | 0.1007 | 332.11 | 0.1390 |
| S0 → S6 | 315.87 | 0.0289 | 351.12 | 0.1330 | 457.81 | 0.0057 | 296.34 | 0.0000 | 279.50 | 0.0001 |
| S0 → S7 | 293.00 | 0.0001 | 349.44 | 0.0000 | 422.47 | 0.1933 | 251.68 | 0.0002 | 268.47 | 0.0782 |
| S0 → S8 | 282.36 | 0.0658 | 327.19 | 0.0131 | 407.68 | 0.0000 | 251.19 | 0.0898 | 267.82 | 0.0000 |
| S0 → S9 | 279.89 | 0.2260 | 317.87 | 0.0106 | 396.48 | 0.2173 | 247.68 | 0.2833 | 252.40 | 0.2688 |
| S0 → S10 | 276.14 | 0.0111 | 309.85 | 0.0000 | 370.58 | 0.0000 | 246.91 | 0.0001 | 239.46 | 0.0005 |
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