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Title: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
Author(s):Roucou, Anthony
Contributor(s):Meerts, W. Leo; Fontanari, Daniele; Thorwirth, Sven; Martin-Drumel, Marie-Aline; Cuisset, Arnaud; Dhont, Guillaume
Subject(s):Mini-symposium: Far-Infrared Spectroscopy
Abstract:The \nub{2} and \nub{5} fundamental bands of thionyl chloride (\chem{SOCl_2}) were measured in the 420 \wn - 550 \wn 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 \chem{SOCl_2} rovibrational bands and the presence of the strong \nub{2} fundamental band of sulfur dioxide produced by hydrolysis of \chem{SOCl_2} with residual water. To overcome this difficulty, our assignment procedure for the two isotopologues \chem{^{32}S^{16}O^{35}Cl_2} and \chem{^{32}S^{16}O^{35}Cl^{37}Cl} 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 \footnote{W. Leo Meerts and Michael Schmitt, Int. Rev. Phys. Chem. \textbf{25} (2006) 353-406}, produces rotational constants and band centers that serve as useful starting values for the subsequent spectroscopic analysis. This work also helped to identify the pure rotational submillimeter spectrum of \chem{^{32}S^{16}O^{35}Cl_2} in the $\mathrm{v_2=1}$ and $\mathrm{v_5=1}$ vibrational states. A global fit gathering all the data of \chem{SOCl_2} from the microwave, submillimeter, and far-infrared spectral regions \footnote{M. A. Martin-Drumel et al. J. Mol. Spectrosc. \textbf{315}, (2015), 30-36} \footnote{M. A. Martin-Drumel et al., J. Chem. Phys., \textbf{144}(8), (2016), 084305} has been performed \footnote{A. Roucou et al. J. Chem. Phys. \textbf{147}, (2017), 054303}, showing that no major perturbation of rovibrational energy levels occurs for the main isotopologue of the molecule.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100823
DOI:10.15278/isms.2018.WC03
Other Identifier(s):WC03
Date Available in IDEALS:2018-08-17
2018-12-12


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