Chemical Physics Letters, Vol.683, 507-514, 2017
Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application
We present here an analytical thermal vibration correlation function formalism to calculate the nonradiative decay rate constant (k(nr)) considering excitonic coupling effect (ECE) for molecular aggregates based on split-operator approximation. Combining with first-principles calculations, we found that k(nr) is enhanced by ECE for both H- and J-aggregates. In addition, ECE is found to be minor for the AIEgens (aggregation-induced emission luminogens). (C) 2017 Elsevier B.V. All rights reserved.
Keywords:Organic molecular aggregates;Nonradiative decay rate;Excitonic coupling;Vibronic coupling;Thermal vibration correlation function