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Theoretical Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer
Yu-bing Si,Xin-xin Zhong,Wei-wei Zhang,Yi Zhao*
Author NameAffiliationE-mail
Yu-bing Si State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China  
Xin-xin Zhong State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China  
Wei-wei Zhang State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China  
Yi Zhao* State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China yizhao@xmu.edu.cn 
Abstract:
Triplet-triplet energy transfer in fluorene dimer is investigated by combining rate theories with electronic structure calculations. The two 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.
Key words:  Triplet excitation energy transfer, Constrained density functional theory, Mar-cus formula, Wavepacket diffusion method
FundProject:
芴二聚体三重激发态能量转移的理论研究
司玉冰,钟欣欣,张伟伟,赵仪*
摘要:
利用电子结构计算和电子转移速率理论,研究了芴二聚体的三重激发态能量转移过程. 应用限制性密度泛函理论构造得到非绝热态后,计算了控制能量转移的两个重要参数{电子耦合强度和重组能. 电子耦合强度的波动利用电子动力学模拟计算. 通过对上述参数相关函数的计算,成功得到了体系哈密顿量的对角元和非对角元波动,并应用微扰理论和波包扩散方法得到了能量转移速率. 结果表明,静态和动态的波动都明显地增加了能量转移速率,但是动态波动导致的速度增加却小于静态波动.
关键词:  三重激发态能量转移,限制密度泛函理论,Marcus公式, 波包扩散方法
DOI:10.1088/1674-0068/24/05/538-546
分类号: