Department of Physics, Zhejiang Normal University, Jinhua, Zhejiang 321004, China.
J Phys Chem B. 2011 Dec 29;115(51):15196-201. doi: 10.1021/jp208417n. Epub 2011 Dec 1.
Both fluorescence dynamics and time-dependent electron transitions are introduced within a previously developed molecule dynamics approach for treating conjugated polymers. This is able to provide a panoramic view of luminescence dynamics during singlet exciton decay, in which the fluorescence dynamics is largely determined by the electron population and the evolution of the dipole moment. The fluorescence intensity is weakened due to a reduced dipole moment and diminished decay rate of the electron, which validates a previous assumption based on experimental studies. The lifetime of the singlet exciton in a conjugated polymer is found to be 1.2 ns, and the calculated time profile of the fluorescence intensity is in agreement with recent experimental results.
在先前开发的用于处理共轭聚合物的分子动力学方法中，引入了荧光动力学和与时间相关的电子跃迁。这使得能够在单重激子衰减过程中提供发光动力学的全景视图，其中荧光动力学主要由电子分布和偶极矩的演化决定。荧光强度由于偶极矩减小和电子衰减率降低而减弱，这验证了基于实验研究的先前假设。共轭聚合物中单重激子的寿命为 1.2 ns，并且计算出的荧光强度时间分布与最近的实验结果一致。
