Surface jumping: S2 -> S0 internal conversion in benzene

S. Kallush, B. Segev et al.

Abstract

We generalize the concept of Tully-Preston surface hopping to include larger jumps in the case that the surfaces do not cross. Instead of identifying a complex hopping point, we specify a jump between two locales in phase space. This concept is used here to find propensity rules for the accepting vibrational mode(s) in a radiationless vibronic relaxation transition. As an application, we consider the classic problem of S2 -> S0 vibronic relaxation transition of the benzene molecule where 30 modes of vibration compete for the electronic energy. Given the energy gap, reasonable displacements and recently calculated force fields we show that the surface jumping involves the jump in coordinate space of a single C - H local stretching mode of the hydrogen atom toward the ring. .

Text of the paper: PDF format (with figures), TeX file. More recent version (PDF).

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