Presentation Information

[24p-13P-7]Calculation and analysis of absorption and fluorescence spectra, and radiative and non-radiative rate constants of rubrene based on the spin-mixed crude adiabatic representation

〇Motoyuki Uejima1, Hiroo Fukunaga1, Ota Wataru2,3, Sato Tohru2,3 (1.MOLFEX, Inc., 2.FIFC, Kyoto Univ., 3.Eng., Kyoto Univ.)


Vibonic coupling,Non-radiative transition

Rubrene, which has strong vibronic couplings, shows clear vibronic progressions in both absorption and fluorescence spectra. The observed complex spectral shapes were reproduced by the calculations of the electronic spectra taking account of the vibronic couplings. The origin of the strong couplings is elucidated based on the vibronic coupling density theory. The calculation of radiative and non-radiative rate constants and promoting/accepting mode analysis based on the crude adiabatic picture will be presented.