| Title: |
Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level |
| Authors: |
Jaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A.; Conti, I.; Garavelli, M. |
| Contributors: |
Jaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A.; Conti, I.; Garavelli, M. |
| Publication Year: |
2024 |
| Collection: |
IRIS Università degli Studi di Bologna (CRIS - Current Research Information System) |
| Subject Terms: |
Ultrafast photochemistry; cyclobutanone; time-resolved electron-diffraction spectroscopy; CASPT2; photo-fragmentation |
| Description: |
We study the ultrafast time evolution of cyclobutanone excited to the singlet n -> Rydberg state through non-adiabatic surface-hopping simulationsperformed at extended multi-state complete active space second-order perturbation (XMS-CASPT2) level of theory. These dynamics predict relaxation to the ground-state with a timescale of 822 +/- 45 fs with minimal involvement of the triplets. The major relaxation path to the ground-state involves a three-state degeneracy region and leads to a 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. |
| Document Type: |
article in journal/newspaper |
| File Description: |
ELETTRONICO |
| Language: |
English |
| Relation: |
info:eu-repo/semantics/altIdentifier/pmid/38686819; info:eu-repo/semantics/altIdentifier/wos/WOS:001210980000007; volume:160; firstpage:1; lastpage:9; numberofpages:9; journal:THE JOURNAL OF CHEMICAL PHYSICS; https://hdl.handle.net/11585/997728 |
| DOI: |
10.1063/5.0203624 |
| Availability: |
https://hdl.handle.net/11585/997728; https://doi.org/10.1063/5.0203624; https://pubs.aip.org/aip/jcp/article-abstract/160/16/164316/3286815/Ultrafast-photochemistry-and-electron-diffraction?redirectedFrom=fulltext |
| Rights: |
info:eu-repo/semantics/openAccess |
| Accession Number: |
edsbas.336D5B99 |
| Database: |
BASE |