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Article Dans Une Revue Journal of Chemical Physics Année : 2016

High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared

Résumé

Despite its potential role as an atmospheric pollutant, thionyl chloride, SOCl2, remains poorly characterized in the gas phase. In this study, the pure rotational and ro-vibrational spectra of six isotopologues of this molecule, all detected in natural abundance, have been extensively studied from the cm-wave band to the far-infrared region by means of three complementary techniques: chirped-pulse Fourier transform microwave spectroscopy, sub-millimeter-wave spectroscopy using frequency multiplier chain, and synchrotron-based far-infrared spectroscopy. Owing to the complex line pattern which results from two nuclei with non-zero spins, new, high-level quantum-chemical calculations of the hyperfine structure played a crucial role in the spectroscopic analysis. From the combined experimental and theoretical work, an accurate semi-experimental equilibrium structure (reSE) of SOCl2 has been derived. With the present data, spectroscopy-based methods can now be applied with confidence to detect and monitor this species, either by remote sensing or in situ.
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Dates et versions

hal-04535199 , version 1 (06-04-2024)

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M. Martin-Drumel, Anthony Roucou, G. Brown, S. Thorwirth, O. Pirali, et al.. High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared. Journal of Chemical Physics, 2016, 144 (8), pp.084305. ⟨10.1063/1.4942024⟩. ⟨hal-04535199⟩
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