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Title:Methacrolein In The Ir Atmospheric Window: Mm-wave And Ftir Spectroscopies Complemented By Quantum Calculations
Author(s):Aviles Moreno, Juan-Ramon
Contributor(s):Pirali, Olivier; Huet, T.R.; Motiyenko, R.A.; Imane, Haykal; Zakharenko, Olena
Subject(s):Atmospheric science
Abstract:Methacrolein, \chem{CH_2=C(CH_3)CHO} or MAC, is an important atmospheric molecule because it is a major product of the isoprene-OH reaction. Meanwhile the spectroscopic information on MAC is very scarse. \footnote{M. Suzuki and K. Kozima, {\em J.\ Molec.\ Spectrosc.}~{\bf 38} (1971) 314} \footnote{J. R. Durig, J. Qiu, B. Dehoff and T. S. Little, {\em Spectrochimica Acta}~{\bf 42A} (1986) 89} On the theoretical side, we have performed quantum calculations at different levels of theory (DFT and {\em ab initio}) to model the structure of the two conformers, the large amplitude motion associated with the methyl top, and the anharmonic vibrational structure. On the experimental side, we have at first characterized the millimeter-wave spectrum of MAC in the 150-465 GHz range using the Lille frequency multiplication chain spectrometer. In particular the ground state has been analyzed up to J, K$_a$ = 37, 17 and the first excited states are currently investigated. Secondly, FTIR spectra have been recorded on the AILES beamline of SOLEIL using a long path cell, between 30 and 3500 \wn at medium resolution (0.5 \wn). A few bands of atmospheric interest have also been recorded at higher resolution (0.001 \wn). We will report the details of the vibrational analysis, as well as the molecular parameters derived from the analysis of the high resolution spectrum of the c-type band located around 930 \wn. Support from the French Laboratoire d'Excellence CaPPA (Chemical and Physical Properties of the Atmosphere) through contract ANR-10-LABX-0005 of the Programme d'Investissements d'Avenir is acknowledged. The experiment on the AILES beam-line of the synchrotron SOLEIL was performed under project number 20130192.
Issue Date:2014-06-17
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Aviles Moreno, J.; Pirali, O.; Huet, T.R.; Motiyenko, R.A.; Imane, H.; Zakharenko, O. METHACROLEIN IN THE IR ATMOSPHERIC WINDOW: MM-WAVE AND FTIR SPECTROSCOPIES COMPLEMENTED BY QUANTUM CALCULATIONS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.TI01
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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