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

Roucou, Anthony

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https://hdl.handle.net/2142/100823 Copy

Description

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

Issue Date

2018-06-20

Keyword(s)

Mini-symposium: Far-Infrared Spectroscopy

Date of Ingest

• 2018-08-17T16:09:51Z
• 2018-12-12T22:37:28Z

Abstract

The ν2 and ν5 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 lineby-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 strong ν2 fundamental band of sulfur dioxide produced by hydrolysis of SOCl2 with residual water. To overcome this difficulty, our assignment procedure for the two isotopologues 32S 16O35Cl2 and 32S 16O35Cl37Cl 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 a , 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 32S 16O35Cl2 in the v2 = 1 and v5 = 1 vibrational states. A global fit gathering all the data of SOCl2 from the microwave, submillimeter, and far-infrared spectral regions b c has been performed d , showing that no major perturbation of rovibrational energy levels occurs for the main isotopologue of the molecule.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/100823

DOI

10.15278/isms.2018.WC03

Copyright and License Information

Copyright 2018 Anthony Roucou

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