Universität zu Köln

Martin-Drumel, M. A., Roucou, A., Brown, G. G., Thorwirth, S., Pirali, O., Mouret, G., Hindle, F., McCarthy, M. C. and Cuisset, A. (2016). High resolution spectroscopy of six SOCl2 isotopologues from the microwave to the far-infrared. J. Chem. Phys., 144 (8). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

Full text not available from this repository.

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. (C) 2016 AIP Publishing LLC.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Martin-Drumel, M. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Roucou, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Brown, G. G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED Pirali, O. UNSPECIFIED UNSPECIFIED UNSPECIFIED Mouret, G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Hindle, F. UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, M. C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Cuisset, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-284217
DOI:	10.1063/1.4942024
Journal or Publication Title:	J. Chem. Phys.
Volume:	144
Number:	8
Date:	2016
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; QUADRUPOLE COUPLING-CONSTANTS; THIONYL CHLORIDE; HYPERFINE-STRUCTURE; ROTATION SPECTRUM; MANY-BODY; AB-INITIO; PERTURBATION; ATOMS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/28421