专题之四化学反应动力学理论试验新方法-物理与电子信息学院.PDF

th The 13 National Conference on Chemical Dynamics Anhui Normal University, Wuhu, August 23-28, 2013 专题之四：化学反应动力学理论、实验新方法 P4-116 Theories on Dynamics of Carrier Transfer in Complex Molecular Systems * Xinxin Zhong, and Yi Zhao State Key Lab of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Lab of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, Peoples Republic of China Quantum dynamics theory in complex systems is one of hot topics in theoretical chemistry because it meets a challenge in numerical performance. Meanwhile, such a kind of theory is urgently needed in the explanation of mechanism for carrier transfer in organic semiconductors. In these systems, the well-developed band-like theory and hopping-type model cannot be straightforwardly applied to their carrier dynamics because of the strong carrier-phonon couplings as well as a coherent property of carrier motions. Focusing on this problem, taking the carrier-phonon interactions in both site energies and electronic couplings as the time-dependent real-valued fluctuations, we propose a time-dependent wavepacket diffusion (TDWPD) method to deal with carrier dynamics in organic crystals. In numerical demonstrations with model systems, it is found that the proposed method can predict the consistent carrier dynamics with the rigorous quantum approaches for symmetric systems, and it is also successful to describe the carrier mobility feature