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High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis

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Roucou, Anthony [Laboratoire de Physico-Chimie de l’Atmosphère, CNRS EA-4493, Université du Littoral Côte d’Opale, 59140 Dunkerque, France] Dhont, Guillaume [Laboratoire de Physico-Chimie de l’Atmosphère, CNRS EA-4493, Université du Littoral Côte d’Opale, 59140 Dunkerque, France] Cuisset, Arnaud [Laboratoire de Physico-Chimie de l’Atmosphère, CNRS EA-4493, Université du Littoral Côte d’Opale, 59140 Dunkerque, France] Martin-Drumel, Marie-Aline [Institut des Sciences Moléculaires d’Orsay, CNRS, Bâtiment 210, Université Paris-Saclay, 91405 Orsay Cedex, France] Thorwirth, Sven [I. Physikalisches Institut, Universit¨at zu K¨oln, K¨oln, Germany] Meerts, W. Leo [Institute for Molecules and Materials, Molecular and Biophysics Group, Felix Laboratory, Radboud University, Toernooiveld 7c, 6525 ED Nijmegen, The Netherlands]

The ν2 and ν5 fundamental bands of thionyl chloride (SOCl2) were measured in the 420 cm􀀀1 –550 cm􀀀1 region using the FT-far-IR spectrometer exploiting synchrotron radiation on the AILES beamline at SOLEIL. A straightforward line-by-line analysis is complicated by the high congestion of the spectrum due to both the high density of SOCl2 rovibrational bands and the presence of the ν2 fundamental band of sulfur dioxide produced by hydrolysis of SOCl2 with residual water. To overcome this difficulty, our assignment procedure for the main isotopologues 32S16O35Cl2 and 32S16O35Cl37Cl alternates between a direct fit of the spectrum, via a global optimization technique, and a traditional line-by-line analysis. The global optimization, based on an evolutionary algorithm, produces rotational constants and band centers that serve as useful starting values for the subsequent spectroscopic analysis. This work helped to identify the pure rotational submillimeter spectrum of 32S16O35Cl2 in the v2 = 1 and v5 = 1 vibrational states of Martin-Drumel et al. [J. Chem. Phys. 144, 084305 (2016)]. As a by-product, the rotational transitions of the v4 = 1 far-IR inactive state were identified in the submillimeter spectrum. A global fit gathering all the microwave, submillimeter, and far-IR data of thionyl chloride has been performed, showing that no major perturbation of rovibrational energy levels occurs for the main isotopologue of the molecule.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2017
Language Anglais
Journal information "The Journal of Chemical Physics" - Vol. 147, no.5, p. 054303 (2017)
Peer reviewed yes
Publisher AIP Publishing
issn 0021-9606
e-issn 1089-7690
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
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Bibliographic reference Roucou, Anthony ; Dhont, Guillaume ; Cuisset, Arnaud ; Martin-Drumel, Marie-Aline ; Thorwirth, Sven ; et. al. High resolution study of the ν2 and ν5 rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis. In: The Journal of Chemical Physics, Vol. 147, no.5, p. 054303 (2017)
Permanent URL http://hdl.handle.net/2078.1/211120