Open Access
Table C.3
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the ωB97XD/6-311++G(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 | 506.55 | 0.0246 | 466.69 | 0.4220 | 468.17 | 0.0000 | 458.11 | 0.0000 | 566.19 | 0.0340 |
| S0 → S2 | 470.65 | 0.5805 | 426.43 | 0.0424 | 441.68 | 0.0000 | 399.53 | 0.0569 | 414.26 | 0.0000 |
| S0 → S3 | 395.29 | 0.6542 | 412.25 | 0.0000 | 407.98 | 0.0858 | 363.17 | 0.1916 | 397.93 | 0.0960 |
| S0 → S4 | 296.17 | 0.0000 | 403.48 | 0.3513 | 385.27 | 0.0000 | 343.18 | 0.1402 | 328.87 | 0.0802 |
| S0 → S5 | 271.12 | 0.1393 | 308.06 | 0.0210 | 376.55 | 0.1123 | 263.62 | 0.1609 | 283.48 | 0.2192 |
| S0 → S6 | 264.95 | 0.0035 | 295.63 | 0.2872 | 371.20 | 0.2259 | 254.48 | 0.0000 | 245.63 | 0.0002 |
| S0 → S7 | 252.19 | 0.2056 | 286.07 | 0.0000 | 362.54 | 0.0027 | 227.21 | 0.3839 | 240.00 | 0.0978 |
| S0 → S8 | 243.62 | 0.1313 | 267.74 | 0.1385 | 345.77 | 0.1661 | 226.97 | 0.0003 | 239.24 | 0.0000 |
| S0 → S9 | 243.09 | 0.0002 | 266.38 | 0.1154 | 344.71 | 0.0000 | 221.85 | 0.0001 | 232.03 | 0.3668 |
| S0 → S10 | 242.08 | 0.1215 | 261.31 | 0.5596 | 290.05 | 0.0000 | 217.13 | 0.1518 | 215.07 | 0.0562 |
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