Triplet-triplet energy transfer in fluorene dimer with electronic structure calculations. The two is investigated by combining rate theories key parameters for the control of energy transfer, electronic coupling and r...Triplet-triplet energy transfer in fluorene dimer with electronic structure calculations. The two is investigated by combining rate theories key parameters for the control of energy transfer, electronic coupling and reorganization energy, are calculated based on the diabatic states constructed by the constrained density functional theory. The fluctuation of the electronic coupling is further revealed by molecular dynamics simulation. Succeedingly, the diagonal and off-diagonal fluctuations of the Hamiltonian are mapped from the correlation functions of those parameters, and the rate is then estimated both from the perturbation theory and wavepacket diffusion method. The results manifest that both the static and dynamic fluctuations enhance the rate significantly, but the rate from the dynamic fluctuation is smaller than that from the static fluctuation.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20833004 and No.21073146） and the Research Fund for the Doctoral Program of Higher Education of China （No.200803840009）.
文摘Triplet-triplet energy transfer in fluorene dimer with electronic structure calculations. The two is investigated by combining rate theories key parameters for the control of energy transfer, electronic coupling and reorganization energy, are calculated based on the diabatic states constructed by the constrained density functional theory. The fluctuation of the electronic coupling is further revealed by molecular dynamics simulation. Succeedingly, the diagonal and off-diagonal fluctuations of the Hamiltonian are mapped from the correlation functions of those parameters, and the rate is then estimated both from the perturbation theory and wavepacket diffusion method. The results manifest that both the static and dynamic fluctuations enhance the rate significantly, but the rate from the dynamic fluctuation is smaller than that from the static fluctuation.
