The electronic structure of 2(5H)-thiophenone ...
Document type :
Compte-rendu et recension critique d'ouvrage
Title :
The electronic structure of 2(5H)-thiophenone investigated by vacuum ultraviolet synchrotron radiation and theoretical calculations
Author(s) :
Kumar, Sarvesh [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Chemical Sciences Division [LBNL Berkeley] [CSD]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Jones, Nikola [Auteur]
Department of Physics and Astronomy [Aarhus]
Hoffmann, Søren [Auteur]
Department of Physics and Astronomy [Aarhus]
García, Gustavo [Auteur]
Instituto de Física Fundamental [Madrid] [IFF]
Limão-Vieira, Paulo [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Chemical Sciences Division [LBNL Berkeley] [CSD]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Jones, Nikola [Auteur]
Department of Physics and Astronomy [Aarhus]
Hoffmann, Søren [Auteur]
Department of Physics and Astronomy [Aarhus]
García, Gustavo [Auteur]
Instituto de Física Fundamental [Madrid] [IFF]
Limão-Vieira, Paulo [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Journal title :
The European Physical Journal D : Atomic, molecular, optical and plasma physics
Pages :
202
Publisher :
EDP Sciences
Publication date :
2023-11-27
ISSN :
1434-6060
English keyword(s) :
2(5H)-thiophenone photoabsorption VUV cross-section Rydberg states
2(5H)-thiophenone
photoabsorption
VUV
cross-section
Rydberg states
2(5H)-thiophenone
photoabsorption
VUV
cross-section
Rydberg states
HAL domain(s) :
Physique [physics]
Chimie/Chimie théorique et/ou physique
Chimie/Chimie théorique et/ou physique
English abstract : [en]
The electronic state spectroscopy of 2(5H)-thiophenone, C<sub>4</sub>H<sub>4</sub>OS, has been investigated by high-resolution vacuum ultraviolet photoabsorption in the 3.76–10.69 eV energy range using synchrotron radiation, ...
Show more >The electronic state spectroscopy of 2(5H)-thiophenone, C<sub>4</sub>H<sub>4</sub>OS, 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. Graphical abstractShow less >
Show more >The electronic state spectroscopy of 2(5H)-thiophenone, C<sub>4</sub>H<sub>4</sub>OS, 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. Graphical abstractShow less >
Language :
Anglais
Popular science :
Non
ANR Project :
Source :
Files
- s10053-023-00771-w.pdf
- Open access
- Access the document
- document
- Open access
- Access the document
- 2-thiophenone%20manuscript_final.pdf
- Open access
- Access the document