ROTATIONAL SPECTROSCOPY OF METHYL VINYL KETONE

Zakharenko, Olena

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https://hdl.handle.net/2142/79075 Copy

Description

Title

ROTATIONAL SPECTROSCOPY OF METHYL VINYL KETONE

Author(s)

Zakharenko, Olena

Contributor(s)

• Huet, T.R.
• Aviles Moreno, Juan-Ramon
• Motiyenko, R.A.

Issue Date

25-Jun-15

Keyword(s)

Atmospheric science

Date of Ingest

2016-01-05T20:03:31Z

Abstract

Methyl vinyl ketone, MVK, along with previously studied by our team methacrolein, is a major oxidation product of isoprene, which is one of the primary contributors to annual global VOC emissions. In this talk we present the analysis of the rotational spectrum of MVK recorded at room temperature in the 50 -- 650 GHz region using the Lille spectrometer. The spectroscopic characterization of MVK ground state will be useful in the detailed analysis of high resolution infrared spectra. Our study is supported by high level quantum chemical calculations to model the structure of the two stable emph{s-trans} and emph{s-cis} conformers and to obtain the harmonic force field parameters, internal rotation barrier heights, and vibrational frequencies. In the Doppler-limited spectra the splittings due to the internal rotation of methyl group are resolved, therefore for analysis of this molecule we used the Rho-Axis-Method Hamiltonian and RAM36 code to fit the rotational transitions. At the present time the ground state of two conformers is analyzed. Also we intend to study some low lying excited states. The analysis is in progress and the latest results will be presented. \ em{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. }

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

English

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http://hdl.handle.net/2142/79075

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