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Title: Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}

Abstract

The first theoretical approach aimed at accounting for the energy levels of a non-rigid molecule displaying asymmetric-top asymmetric-frame internal rotation is developed. It is applied to a line position analysis of the high-resolution spectrum of the non-rigid CH{sub 2}DOH molecule and allows us to carry out a global analysis of a data set consisting of already available data and of microwave and far infrared transitions measured in this work. The analysis is restricted to the three lowest lying torsional levels (e{sub 0}, e{sub 1}, and o{sub 1}), to K ⩽ 11, and to J ⩽ 26. For the 8211 fitted lines, the unitless standard deviation is 2.4 and 103 parameters are determined including kinetic energy, hindering potential, and distortion effects parameters.

Authors:
 [1]; ;  [2];  [3]
  1. Laboratoire d'Études Physico-Chimiques, Université Dr. T. Moulay de Saïda, Saïda 20000 (Algeria)
  2. Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS - Université Lille I, Bât. P5, 59655 Villeneuve d'Ascq Cedex (France)
  3. Physikalisch-Chemisches Institut, Justus-Liebig-Universität Gießen, 35392 Gießen (Germany)
Publication Date:
OSTI Identifier:
22255134
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 140; Journal Issue: 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ENERGY LEVELS; GLOBAL ANALYSIS; INFRARED SPECTRA; KINETIC ENERGY; METHANOL; ROTATION

Citation Formats

Coudert, L. H., E-mail: laurent.coudert@lisa.u-pec.fr, Zemouli, M., Motiyenko, R. A., Margulès, L., and Klee, S. Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}. United States: N. p., 2014. Web. doi:10.1063/1.4864203.
Coudert, L. H., E-mail: laurent.coudert@lisa.u-pec.fr, Zemouli, M., Motiyenko, R. A., Margulès, L., & Klee, S. Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}. United States. https://doi.org/10.1063/1.4864203
Coudert, L. H., E-mail: laurent.coudert@lisa.u-pec.fr, Zemouli, M., Motiyenko, R. A., Margulès, L., and Klee, S. 2014. "Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}". United States. https://doi.org/10.1063/1.4864203.
@article{osti_22255134,
title = {Analysis of the microwave, terahertz, and far infrared spectra of monodeuterated methanol CH{sub 2}DOH up to J = 26, K = 11, and o{sub 1}},
author = {Coudert, L. H., E-mail: laurent.coudert@lisa.u-pec.fr and Zemouli, M. and Motiyenko, R. A. and Margulès, L. and Klee, S.},
abstractNote = {The first theoretical approach aimed at accounting for the energy levels of a non-rigid molecule displaying asymmetric-top asymmetric-frame internal rotation is developed. It is applied to a line position analysis of the high-resolution spectrum of the non-rigid CH{sub 2}DOH molecule and allows us to carry out a global analysis of a data set consisting of already available data and of microwave and far infrared transitions measured in this work. The analysis is restricted to the three lowest lying torsional levels (e{sub 0}, e{sub 1}, and o{sub 1}), to K ⩽ 11, and to J ⩽ 26. For the 8211 fitted lines, the unitless standard deviation is 2.4 and 103 parameters are determined including kinetic energy, hindering potential, and distortion effects parameters.},
doi = {10.1063/1.4864203},
url = {https://www.osti.gov/biblio/22255134}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 6,
volume = 140,
place = {United States},
year = {Fri Feb 14 00:00:00 EST 2014},
month = {Fri Feb 14 00:00:00 EST 2014}
}