Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction - Archive ouverte HAL
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2022

Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction

Résumé

Ultrafast electron diffraction is a powerful technique that can resolve molecular structures with femtosecond and angstrom resolutions. We demonstrate theoretically how it can be used to monitor conical intersection dynamics in molecules. Specific contributions to the signal are identified which vanish in the absence of vibronic coherence and offer a direct window into conical intersection paths. A special focus is on hybrid scattering from nuclei and electrons, a process that is unique to electron (rather than X-ray) diffraction and monitors the strongly coupled nuclear and electronic motions in the vicinity of conical intersections. An application is made to the cis to trans isomerization of azobenzene, computed with exact quantum dynamics wavepacket propagation in a reactive two-dimensional nuclear space.

Dates et versions

hal-03726114 , version 1 (18-07-2022)

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Citer

Jérémy Rouxel, Daniel Keefer, Flavia Aleotti, Artur Nenov, Marco Garavelli, et al.. Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction. Journal of Chemical Theory and Computation, 2022, 18 (2), pp.605-613. ⟨10.1021/acs.jctc.1c00792⟩. ⟨hal-03726114⟩
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