Chemical species conversion in condensed systems or at interfaces: quantum and classical regime of anharmonic Franck-Condon transitions

Abstract

Summary. The relation of quantum to classical regime of Franck-Condon transitions is investigated, focussing on transitions in diabatic, anharmonic 1D potentials of a reactive subsystem which allow for chemical bond formation and partial charge transfer. A survey of numerical results is given for the range of both regimes under different system characteristics, including the diabatic barrier height of the reactive subsystem, the transfer distance (barrier breadth), and the reduced mass (1 to ~) of the reactive mode. Energy distribution of transition components and of state-resolved statistical lifetimes are briefly discussed.