Vibronic couplings and coherent electron transfer in bridged systems

摘要: 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 based on partitioning Hilbert space time independent basis functions subspaces increasing dimensionality, which allows us easily check convergence dependent wave function. Vibronic couplings are determined by Duschinsky's analysis equilibrium position displacements, carried out using geometries and normal modes redox partners obtained at DFT level.