ANALYSIS OF THE OPEN-SHELL CH₃CO RADICAL: INTERNAL ROTATION, SPIN-ROTATION, AND HYPERFINE STRUCTUREᵃ

Coudert, L. H.

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Description

Title

ANALYSIS OF THE OPEN-SHELL CH₃CO RADICAL: INTERNAL ROTATION, SPIN-ROTATION, AND HYPERFINE STRUCTUREᵃ

Author(s)

Coudert, L. H.

Contributor(s)

• Margulès, L.
• Motiyenko, R. A.
• Zou, Luyao
• Martin-Drumel, Marie-Aline
• Chahbazian, Rosemonde
• Pirali, Olivier

Issue Date

2023-06-20

Keyword(s)

Radicals

Abstract

Although many non-rigid open-shell molecules can be spectroscopically accounted for without a dedicated approach, a subclass of these requires specific theoretical treatments. Such is the case of the CH₂ and CH₂OH radicals and of the Na₃ trimer for which new approaches were setup to model a large amplitude motion together with the electron spin-rotation coupling.ᵇ The acetyl radical CH₃CO is a benchmark molecule for this subclass of molecules as it presents a low barrier torsional motion and fine interaction. This radical was first studied some time agoᶜ and a new theoretical model was developed to analyze its spectroscopic data. Unfortunately, only a few low-J transitions could be measured then. An analysis of the new submillimeter wave transitions recorded at the ISMO and PhLAM laboratories for the CH₃CO radical will be presented. The theoretical approach developed parallels that of Hirota et al.ᶜ It relies on an effective torsion-rotation Hamiltonianᵈ to which the spin-rotation and hyperfine couplingsᵉ are added. The results of preliminary line frequency analyses will be presented. Values for the torsion-rotation Hamiltonian parameters A, B, C, Dₐb, and ρ were obtained from a data set consisting of 143 rotation-torsion transitions split by spin-rotation and hyperfine couplings. The electron spin-rotation coupling tensor components were also determined.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122354

DOI

https://doi.org/10.15278/isms.2023.6900

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