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arXiv · 2402.09873

Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level

V. K. Jaiswal·F. Montorsi·F. Aleotti·F. Segatta·D. Keefer·S. Mukamel·A. Nenov·I. Conti·M. Garavelli
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Abstract

We study the ultrafast time evolution of cyclobutanone excited to singlet n-->Rydberg state through XMS-CASPT2 nonadiabatic surface-hopping simulations. These dynamics predict relaxation to ground-state with a timescale of 822 +/- 45 fs with minimal involvement of triplets. The major relaxation path to the ground-state involves a three-state degeneracy region and leads to variety of fragmented photoproducts. We simulate the resulting time-resolved electron-diffraction spectra which track the relaxation of the excited state and the formation of various photoproducts in the ground-state.

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V. K. Jaiswal, F. Montorsi, F. Aleotti, F. Segatta, D. Keefer, S. Mukamel, A. Nenov, I. Conti, M. Garavelli. 2024-02-15. Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level. https://arxiv.org/abs/2402.09873

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