Exact eigenenergies of a model of vibronically coupled electron transfer reactions

• DOI: 10.1016/j.chemphys.2021.111224
• Publication Date: 2021-04-27T17:33:58Z
• Authors: Yangyi Lu; Dongping Zhong
• Keywords: 0301 basic medicine; 03 medical and health sciences; 0103 physical sciences; 01 natural sciences

We present the first exact solution to the time-independent Schrödinger equation of a model Hamiltonian consisting of a vibrational mode coupled to three electronic states. This Hamiltonian serves as a generic model for photo-induced electronic transfer reactions. The solution is non-perturbative and can be applied to ET reactions with weak and strong electronic and vibrational coupling strengths. This work suggests a new direction towards understanding the vibronic effects in ET dynamics beyond the non-adiabatic limit and Condon approximation.