https://doi.org/10.1140/epjd/s10053-023-00771-w
Regular Article – Molecular Physics and Chemical Physics
The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
1
Atomic and Molecular Collisions Laboratory, CEFITEC, Department of Physics, Universidade NOVA de Lisboa, 2829-516, Caparica, Portugal
2
Chemical Sciences Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, 94720, Berkeley, CA, USA
3
Univ. Lille, CNRS, UMR 8523 - PhLAM - Physique des Lasers Atomes et Molécules, F-59000, Lille, France
4
Department of Physics and Astronomy, ISA, Aarhus University, Ny Munkegade 120, 8000, Aarhus C, Denmark
5
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas (CSIC), Serrano 113-Bis, 28006, Madrid, Spain
b
denis.duflot@univ-lille.fr
f
plimaovieira@fct.unl.pt
Received:
5
August
2023
Accepted:
15
October
2023
Published online:
27
November
2023
The electronic state spectroscopy of 2(5H)-thiophenone, C4H4OS, has been investigated by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range using synchrotron radiation, together with novel quantum chemical calculations performed at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The major electronic transitions have been assigned to valence and Rydberg character, with relevant C=O, C=C and C–C stretching vibrations across the entire absorption spectrum. Photolysis lifetimes in the Earth’s atmosphere (0–50 km altitude) have been estimated from the absolute photoabsorption cross-sections, indicating that solar photolysis can be expected to be a strong sink mechanism.
We dedicate this contribution to the memory of the late Professor Michael Brunger with whom we have had a fruitful and loyal scientific cooperation for almost two decades.
Supplementary Information The online version supplementary material available at https://doi.org/10.1140/epjd/s10053-023-00771-w.
© The Author(s) 2023
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