Ultrafast photochemistry and electron-diffraction spectra in n â (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level.
J Chem Phys
; 160(16)2024 Apr 28.
Article
em En
| MEDLINE
| ID: mdl-38686819
ABSTRACT
We study the ultrafast time evolution of cyclobutanone excited to the singlet n â 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.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article