Vibronic couplings and coherent electron transfer in bridged systems

Abstract

A computational strategy to analyze the dynamics of coherent electron transfer processes in bridged systems, involving three or more electronic states, is presented. The approach is based on partitioning of the Hilbert space of the time independent basis functions in subspaces of increasing dimensionality, which allows us to easily check the convergence of the time dependent wave function. Vibronic couplings are determined by Duschinsky's analysis of the equilibrium position displacements, carried out using the equilibrium geometries and normal modes of the redox partners obtained at the DFT computational level.