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.
| Druh dokumentu: |
Working Paper |
| Přístupová URL adresa: |
http://arxiv.org/abs/2402.09873 |
| Přírůstkové číslo: |
edsarx.2402.09873 |
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| Autor: |
Jaiswal, V. K., Montorsi, F., Aleotti, F., Segatta, F., Keefer, D., Mukamel, S., Nenov, A., Conti, I., Garavelli, M. |
| Rok vydání: |
2024 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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