Assessing Nonadiabatic Dynamics Methods in Long Timescales
- Saikat Mukherjee, Yorick Lassmann, Rafael S. Mattos, Baptiste Demoulin, Basile F. E. Curchod and Mario Barbatti
- Publication
Nonadiabatic dynamics simulations complement time-resolved experiments by revealing ultrafast excited-state mechanistic information in photochemical reactions. Understanding the relaxation mechanisms of photoexcited molecules finds application in energy, material, and medicinal research…
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The Photochemistry of Rydberg-Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics
Owing to ring-strain, cyclic ketones exhibit complex excited-state dynamics with multiple competing photochemical channels active on the ultrafast timescale. While the excitedstate dynamics of cyclobutanone after π ∗ ← n excitation into the lowest-energy excited singlet state (S1) has been extensively studied, the dynamics following 3s ← n excitation into the higher-lying singlet Rydberg (S2) state are less well understood…
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