Open Access

Table C.4

Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the ωB97XD/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 505.10 0.0253 464.65 0.4295 468.65 0.0000 458.54 0.0000 562.09 0.0360
S0 → S2 469.52 0.5813 424.55 0.0443 442.38 0.0000 397.54 0.0570 413.38 0.0000
S0 → S3 393.94 0.6570 412.48 0.0000 405.95 0.0847 362.00 0.1964 396.38 0.0960
S0 → S4 295.28 0.0000 401.30 0.3550 385.74 0.0000 341.97 0.1430 327.65 0.0804
S0 → S5 270.35 0.1276 306.55 0.0219 375.79 0.0750 263.14 0.1614 283.16 0.2193
S0 → S6 264.56 0.0039 293.13 0.2858 370.55 0.2672 253.29 0.0000 245.29 0.0002
S0 → S7 250.94 0.2167 284.51 0.0000 362.98 0.0044 226.79 0.0003 239.09 0.0974
S0 → S8 242.96 0.0002 266.33 0.1379 344.79 0.1686 225.59 0.3768 238.90 0.0000
S0 → S9 242.50 0.1373 265.56 0.0762 344.38 0.0000 221.52 0.0001 230.36 0.3652
S0 → S10 241.25 0.1167 260.03 0.4876 290.03 0.0000 215.37 0.1508 213.83 0.0553

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.