most citedA CASSCF/MRCI Trajectory Surface Hopping Simulation of the Photochemical Dynamics and the Gas Phase Ultrafast Electron Diffraction Patterns of Cyclobutanone

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physics.chem-ph2024★ 1 cited

A CASSCF/MRCI Trajectory Surface Hopping Simulation of the Photochemical Dynamics and the Gas Phase Ultrafast Electron Diffraction Patterns of Cyclobutanone

Xincheng Miao, Kira Diemer, Roland Mitrić

We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space sel…