Reaction Rate Constant Computations: Theories and Applications
CHAPTER 12: Semi-Classical Treatments of Electron Transfer Rate from Weak to Strong Electronic Coupling Regime
Published:18 Oct 2013
Theoretical prediction of electron transfer rates in physical, chemical, material and biological sciences meet a challenge because the rates are essentially affected by a number of factors, such as nuclear tunneling, curve crossing, quantum interference, and the coupling to the environment. In this chapter, several semiclassical theories proposed in our group are presented to cover the regime from weak to strong electronic couplings. Furthermore, a time-dependent wavepacket diffusion approach is displayed to incorporate the contribution of coherent electron motion to the rate. Finally, the applications of approaches to several concrete systems are demonstrated.