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Physics > Chemical Physics
Title: Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level
(Submitted on 15 Feb 2024 (v1), last revised 18 Apr 2024 (this version, v3))
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.
Submission history
From: Marco Garavelli [view email][v1] Thu, 15 Feb 2024 10:57:44 GMT (7982kb)
[v2] Wed, 17 Apr 2024 14:35:14 GMT (8439kb)
[v3] Thu, 18 Apr 2024 11:39:49 GMT (8439kb)
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