The interplay between electronic coupling and vibrational motion in Charge and Energy Transfer

A faithful description of transfer processes in molecular systems requires the accurate determination of two interactions, namely, the electronic coupling and the coupling to vibrational degrees of freedom. Both of these interactions are needed for the transfer to occur, and their relative magnitude determines which mechanism the transfer dynamics will follow. In this work, we studied how the electronic coupling and the vibrational fluctuations contribute to charge and energy transfer processes. Particular attention was given to the reproduction of experimentally accessible quantities from first-principles simulations. We show that the employed quantum-chemical methods are a promising tool to describe energy and charge transfer in a wide range of systems.