Titre :

Exploring the low-lying electronic states of C₄H₆OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone

Auteur(s) :

Kumar, Sarvesh [Auteur]
Chemical Sciences Division [LBNL Berkeley] [CSD]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Duflot, Denis [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Jones, Nikola C. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Hoffmann, Søren Vrønning [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Limão-Vieira, Paulo [Auteur correspondant]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]

Titre de la revue :

Journal of Quantitative Spectroscopy and Radiative Transfer

Pagination :

108926

Éditeur :

Elsevier

Date de publication :

2024-04

ISSN :

0022-4073

Mot(s)-clé(s) en anglais :

Dihydro-2(3H)-thiophenone
Dihydro-3(2H)-thiophenone
Photoabsorption
VUV Cross section
Rydberg states

Discipline(s) HAL :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

Results of a detailed study on the electronic state spectroscopy of C₄H<sub>6&gt;sub&gt;OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone, have been obtained from high-resolution vacuum ultraviolet ...
Lire la suite >Results of a detailed study on the electronic state spectroscopy of C₄H_{6&gt;sub&gt;OS isomers, dihydro-2(3H)-thiophenone and dihydro-3(2H)-thiophenone, have been obtained from high-resolution vacuum ultraviolet photoabsorption experiments together with quantum chemical calculations. The absolute photoabsorption cross-sections in the 3.7–10.7 eV energy range were obtained at the AU-UV beam line, ASTRID2 synchrotron radiation facility. The absorption spectra exhibit features due to transitions into valence and Rydberg states, superimposed on vibra­tional fine structure which appear much weaker in the photoabsorption spectrum of dihydro-3(2H)-thiophenone. Assignments have been proposed for some of the absorption bands with the aid of ab initio calculations at the equation-of-motion coupled-cluster singles and doubles level (EOM-CCSD) providing vertical excitation energies and oscillator strengths. The nature of the transitions was assessed by visual inspection of the natural orbitals for each transition and the average values from the electronic radial spatial extents of the electronic cloud. A comparison between the vibrational structure observed in the experimental spectra suggests relevant C– –O stretching excitations for both molecules, with important CH₂ twisting and rocking modes for dihydro-2(3H)- thiophenone and ring stretching modes for dihydro-3(2H)-thiophenone. Photolysis lifetimes from 0 up to 50 km altitude in the Earth’s atmosphere for both chemical compounds have been estimated from the absolute photoabsorption cross-sections.}Lire moins >

Langue :

Anglais

Vulgarisation :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL