Universität zu Köln

Roucou, Anthony, Dhont, Guillaume, Cuisset, Arnaud, Martin-Drumel, Marie-Aline ORCID: 0000-0002-5460-4294, Thorwirth, Sven, Fontanari, Daniele and Meerts, W. Leo ORCID: 0000-0001-6457-3797 (2017). High resolution study of the v(2) and v(5) rovibrational fundamental bands of thionyl chloride: Interplay of an evolutionary algorithm and a line-by-line analysis. J. Chem. Phys., 147 (5). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The v(2) and v(5) 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 v(2) fundamental band of sulfur dioxide produced by hydrolysis of SOCl2 with residual water. To overcome this difficulty, our assignment procedure for the main isotopologues (SOCl2)-S-32-O-16-Cl-35 and (SOClCl)-S-32-O-16-Cl-35-Cl-37 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 (SOCl2)-S-32-O-16-Cl-35 in the v(2) = 1 and v(5) = 1 vibrational states of Martin-Drumel et al. [J. Chem. Phys. 144, 084305 (2016)]. As a by-product, the rotational transitions of the v(4) = 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. Published by AIP Publishing.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Roucou, Anthony UNSPECIFIED UNSPECIFIED UNSPECIFIED Dhont, Guillaume UNSPECIFIED UNSPECIFIED UNSPECIFIED Cuisset, Arnaud UNSPECIFIED UNSPECIFIED UNSPECIFIED Martin-Drumel, Marie-Aline UNSPECIFIED orcid.org/0000-0002-5460-4294 UNSPECIFIED Thorwirth, Sven UNSPECIFIED UNSPECIFIED UNSPECIFIED Fontanari, Daniele UNSPECIFIED UNSPECIFIED UNSPECIFIED Meerts, W. Leo UNSPECIFIED orcid.org/0000-0001-6457-3797 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-221913
DOI:	10.1063/1.4996655
Journal or Publication Title:	J. Chem. Phys.
Volume:	147
Number:	5
Date:	2017
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MOLECULAR-CONSTANTS; GENETIC ALGORITHMS; ROTATION SPECTRUM; SULFURYL CHLORIDE; SPECTROSCOPY; THZ; TRANSITIONS; ASSIGNMENTS; SOCL2; NU(6) Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22191