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

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 p...

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Published inarXiv.org
Main Authors Jaiswal, V K, Montorsi, F, Aleotti, F, Segatta, F, Keefer, D, Mukamel, S, Nenov, A, Conti, I, Garavelli, M
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 18.04.2024
Subjects
Diffraction
Photochemistry
Rydberg states
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Summary: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.
ISSN:2331-8422