Photo-Induced Coupled Nuclear and Electron Dynamics in the Nucleobase Uracil

Photo-initiated processes in molecules often involve complex situations where the induced dynamics is characterized by interplay of nuclear and electronic degrees freedom. The interaction molecule with an ultrashort laser pulse or coupling at a conical intersection (CoIn) induces coherent electron which subsequently modified motion. typically leads to fast decoherence but also, depending on system, enables reappearance dynamics. We study this situation for photo-induced nucleobase uracil. simulations are performed our ansatz coupled description molecular systems (NEMol). After photo-excitation uracil exhibits ultrafast relaxation mechanism mediated CoIn's. Both processes, excitation non-adiabatic relaxation, explicitly simulated monitored using quantum mechanical NEMol approach. coherence CoIn observable long time scale due delocalized nature wavepacket.