Open Access
Table C. 10
Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the MN15/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 | 561.45 | 0.0168 | 507.44 | 0.3188 | 532.93 | 0.0000 | 507.03 | 0.0000 | 612.13 | 0.0312 |
| S0 → S2 | 510.40 | 0.3909 | 470.40 | 0.0410 | 504.98 | 0.0000 | 416.43 | 0.0429 | 451.63 | 0.0000 |
| S0 → S3 | 412.48 | 0.8030 | 449.07 | 0.0000 | 501.37 | 0.0004 | 380.28 | 0.1538 | 430.56 | 0.0832 |
| S0 → S4 | 312.98 | 0.0033 | 425.62 | 0.4010 | 486.25 | 0.0377 | 358.59 | 0.1642 | 341.06 | 0.0613 |
| S0 → S5 | 285.79 | 0.0691 | 324.25 | 0.0363 | 439.12 | 0.0000 | 275.31 | 0.1417 | 300.57 | 0.1750 |
| S0 → S6 | 283.36 | 0.0049 | 314.01 | 0.2415 | 413.66 | 0.0232 | 270.31 | 0.0000 | 262.71 | 0.0002 |
| S0 → S7 | 264.01 | 0.0511 | 308.42 | 0.0000 | 390.51 | 0.2792 | 240.72 | 0.0003 | 255.29 | 0.0000 |
| S0 → S8 | 261.00 | 0.1047 | 288.89 | 0.0519 | 384.23 | 0.0000 | 235.20 | 0.3420 | 251.15 | 0.0970 |
| S0 → S9 | 260.01 | 0.2231 | 284.82 | 0.0162 | 363.55 | 0.1921 | 234.91 | 0.0000 | 239.31 | 0.3949 |
| S0 → S10 | 255.85 | 0.0002 | 275.65 | 0.1096 | 328.41 | 0.0000 | 227.12 | 0.1158 | 226.39 | 0.0005 |
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