title: High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared.
abstract: 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 (r(e)(SE)) 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.
authors.affiliation: Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Science, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: M A
authors.initials: MA
authors.lastname: Martin-Drumel
authors.affiliation: Laboratoire de Physico-Chimie de l'Atmosphère, Université du Littoral Côte d'Opale, Dunkerque, France.
authors.forename: A
authors.initials: A
authors.lastname: Roucou
authors.affiliation: Coker College, Hartsville, South Carolina 29550, USA.
authors.forename: G G
authors.initials: GG
authors.lastname: Brown
authors.affiliation: I. Physikalisches Institut, Universität zu Köln, Köln, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Thorwirth
authors.affiliation: AILES Beamline, Synchrotron SOLEIL, Saint Aubin, France.
authors.forename: O
authors.initials: O
authors.lastname: Pirali
authors.affiliation: Laboratoire de Physico-Chimie de l'Atmosphère, Université du Littoral Côte d'Opale, Dunkerque, France.
authors.forename: G
authors.initials: G
authors.lastname: Mouret
authors.affiliation: Laboratoire de Physico-Chimie de l'Atmosphère, Université du Littoral Côte d'Opale, Dunkerque, France.
authors.forename: F
authors.initials: F
authors.lastname: Hindle
authors.affiliation: Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA and School of Engineering and Applied Science, Harvard University, Cambridge, Massachusetts 02138, USA.
authors.forename: M C
authors.initials: MC
authors.lastname: McCarthy
authors.affiliation: Laboratoire de Physico-Chimie de l'Atmosphère, Université du Littoral Côte d'Opale, Dunkerque, France.
authors.forename: A
authors.initials: A
authors.lastname: Cuisset