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Chemical Physics Letters, Vol.738, 2020
Competition between the nonadiabatic electronic state-mixing and the Herzberg-Teller vibronic effects in fluorescence process of tetraoxa circulene
The effect of the nonadiabatic electronic state-mixing between the S-1 and S-2 states in tetraoxacirculene is investigated computationally. The calculations show that the nonadiabatic electronic state-mixing effect on the fluorescence of tetraoxacirculene is one million times weaker than the Herzberg-Teller vibronic effect. Analysis of the promotive modes of the S-0 -> S-1 and S-1 -> S-0 transitions shows that they are same for both absorption and emission. Also, the Duschinsky effect is found to be very weak for the S-0 -> S-1 and S-1 -> S-0 transitions. The Jahn-Teller symmetry breaking of the S-2 state leads to an energy splitting of similar to 1500 cm(-1) between the two components of the S-2 state.