Abstract
General radiative and non-radiative rates formalisms are derived using the vibration correlation function method for the transition from the excited singlet to ground singlet states by considering the Duschinsky rotation and Herzberg–Teller effects at finite temperature. For the non-radiative transition process, the conventional assumption of (single) “promoting-mode” is abandoned and a promoting-mode free formula is presented. Using this new rate formalism, we re-examine the well-established photophysical properties of anthracene. Both the calculated radiative and non-radiative rates are in good agreement with the available experimental measurements and previous theoretical values. Furthermore, we rationalize the exotic aggregation induced emission phenomenon in 9-[(o-Aminophenyl)phenylmethylene]-9H-fluorene molecule: the roles of low-frequency phenyl ring twist motions and their Duschinsky mode mixings are found to be crucial, especially for the temperature dependence. The present rate theory can quantitatively describe the excited-states dynamic processes in large molecules and is a powerful tool for the design of new high-efficiency light-emitting materials.
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