Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866911844604575744 |
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| author | Jaiswal, V. K. Montorsi, F. Aleotti, F. Segatta, F. Keefer, D. Mukamel, S. Nenov, A. Conti, I. Garavelli, M. |
| author_facet | Jaiswal, V. K. Montorsi, F. Aleotti, F. Segatta, F. Keefer, D. Mukamel, S. Nenov, A. Conti, I. Garavelli, M. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2402_09873 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level Jaiswal, V. K. Montorsi, F. Aleotti, F. Segatta, F. Keefer, D. Mukamel, S. Nenov, A. Conti, I. Garavelli, M. Chemical Physics 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. |
| title | Ultrafast photochemistry and electron-diffraction spectra in n->(3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2402.09873 |