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University of Illinois Urbana-Champaign

Spectroscopic study of methylglyoxal and its hydrates : A gaseous precursor of secondary organic aerosols.

Huet, T.R.

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https://hdl.handle.net/2142/91254

Description

Title
Spectroscopic study of methylglyoxal and its hydrates : A gaseous precursor of secondary organic aerosols.
Author(s)
Huet, T.R.
Contributor(s)
  • Motiyenko, R. A.
  • Margulès, L.
  • Goubet, Manuel
  • Bteich, Sabath
Issue Date
2016-06-22
Keyword(s)
Spectroscopy of Large Amplitude Motions
Date of Ingest
2017-01-26T21:37:42Z
Abstract
Secondary organic aerosols (SOA) have a significant effect on climate change. They are mainly produced in the atmosphere by oxidation of gaseous precursors. Fu et al.\footnote{T.- M. Fu et al., J. Geophys. Res., 113, (2008).} have suggested trans-methylglyoxal (MG) as a possible precursor of SOA in the cloud for its presence in large quantities in the atmosphere. The characterization of SOAs precursors by laboratory spectroscopy allows providing elements for the understanding of the process of formation of these aerosols. For this purpose, we completed the existing pure rotational spectrum of MG in the 12-40 GHz range\footnote{C.E. Dyltick-Brenzinger and A. Bauder, Chem. Phys. 30, 147 (1978).} by new records in a supersonic jet in the 4-20 GHz range (FTMW) and at room temperature in the 150-500 GHz range (mm/submm-wave spectrometer). The analysis was made with the support of quantum chemistry calculations (MP2/CBS and B98/CBS using the Gaussian 09 software). The adjustment of the spectroscopic parameters, taking into account the internal rotation related to the presence of a methyl group, was performed using the RAM36 code. The spectra have been reproduced at the experimental precision up to maximal values of $J$ and $K_a$ equal to 85 and 35, respectively. The data obtained for the isolated molecule, both experimentally and theoretically, will allow the study of its hydrated complexes and, by comparison, will give access to (micro-) hydration properties. For this purpose, two stable complexes predicted by theoretical calculations will be studied.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
En
Permalink
http://hdl.handle.net/2142/91254
Copyright and License Information
Copyright 2016 by the authors

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Abstracts & Presentations - 2016 International Symposium on Molecular Spectroscopy PRIMARY