Bonn 2025 – scientific programme

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MO: Fachverband Molekülphysik

MO 5: Ultrafast Dynamics I

MO 5.4: Talk

Tuesday, March 11, 2025, 11:45–12:00, HS XVI

Investigating Competing Photochemical Pathways in Furan-based systems via Surface Hopping and Ultrafast Electron Diffraction simulations — •Simona Djumayska, Francesco Montorsi, Vesna Eric, and Daniel Keefer — Max Planck Institute for Polymer research, Mainz, Germany

Photochemical reactions at conical intersections (CIs) play a crucial role in determining the photoproducts of excited-state dynamics in molecular systems. Such is the case for systems like furan and its derivatives, which exhibit complex nonadiabatic dynamics influenced by these intersections. The photochemistry of furan involves two main competing pathways: ring-opening and ring-puckering. In this work, we used surface-hopping (SH) dynamics based on high-level CASPT2 calculations of the electronic structure to study these photochemical reactions. This approach allows us to simulate the motion of nuclei as they undergo non-adiabatic transitions between electronic states at CIs. To better interpret these results and connect them to experiments, we calculate ultrafast electron diffraction (UED) signals. We demonstrate how UED signals can differentiate between the ring-opening and ring-puckering motions. This study shows that combining SH dynamics with UED simulations is a useful way to investigate and distinguish photochemical processes in molecules like furan. Our simulations further help to predict and interpret cutting-edge UED experiments geared towards unraveling the interplay between nuclear motion and electronic transitions in excited states.

Keywords: surface-hopping; conical intersections