The electronic coupling for electron transfer and excitation energy transfer 

许昭萍 研究员

中研院化学所，台北

 Abstract  

    To study the electron transfer (ET) and excitation energy transfer (EET) processes, it is necessary to employ the diabatic states in the system description, since near the transition state where the reactant and product states cross, the Born-Oppenheimer approximation is no longer valid, and therefore, the eigen states obtained from fixed nuclear positions can no longer properly describe the system. The electronic coupling between the two diabatic reactant and product states is one important parameter for ET and EET reaction rates. Computational characterization schemes for the electronic coupling has been developed , and they have been useful in offering new physical insights in applications.

    In this presentation, I will first review the development in the electronic coupling characterization method. Examples on how these new methodologies help us gain insights for the ET and EET systems will also be introduced. In particular, I plan to demonstrate how the new methodologies helped us understand (1) the charge transport properties in tris(8-hydroxyquinolinato)aluminum(III), a widely used electron transporting material, from its structural perspectives.  (2) A new multi-state based approach to charge charge-transfer coupling and its generalization to singlet-fission problems.