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Title: The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν 1 band of NH 3

Abstract

Line mixing effects have been calculated in the ν 1 parallel band of self-broadened NH 3. The theoretical approach is an extension of a semi-classical model to symmetric-top molecules with inversion symmetry developed in the companion paper [Q. Ma and C. Boulet, J. Chem. Phys. 144, 224303 (2016)]. This model takes into account line coupling effects and hence enables the calculation of the entire relaxation matrix. A detailed analysis of the various coupling mechanisms is carried out for Q and R inversion doublets. The model has been applied to the calculation of the shape of the Q branch and of some R manifolds for which an obvious signature of line mixing effects has been experimentally demonstrated. Comparisons with measurements show that the present formalism leads to an accurate prediction of the available experimental line shapes. Discrepancies between the experimental and theoretical sets of first order mixing parameters are discussed as well as some extensions of both theory and experiment.

Authors:
ORCiD logo [1];  [2]
  1. Univ. Paris-Saclay, Gif-sur-Yvette (France)
  2. Columbia Univ., New York, NY (United States)
Publication Date:
Research Org.:
Columbia Univ., New York, NY (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE
OSTI Identifier:
1418595
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Boulet, C., and Ma, Q. The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν 1 band of NH 3. United States: N. p., 2016. Web. doi:10.1063/1.4952996.
Boulet, C., & Ma, Q. The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν 1 band of NH 3. United States. doi:10.1063/1.4952996.
Boulet, C., and Ma, Q. Tue . "The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν 1 band of NH 3". United States. doi:10.1063/1.4952996. https://www.osti.gov/servlets/purl/1418595.
@article{osti_1418595,
title = {The relaxation matrix for symmetric tops with inversion symmetry. II. Line mixing effects in the ν 1 band of NH 3},
author = {Boulet, C. and Ma, Q.},
abstractNote = {Line mixing effects have been calculated in the ν1 parallel band of self-broadened NH3. The theoretical approach is an extension of a semi-classical model to symmetric-top molecules with inversion symmetry developed in the companion paper [Q. Ma and C. Boulet, J. Chem. Phys. 144, 224303 (2016)]. This model takes into account line coupling effects and hence enables the calculation of the entire relaxation matrix. A detailed analysis of the various coupling mechanisms is carried out for Q and R inversion doublets. The model has been applied to the calculation of the shape of the Q branch and of some R manifolds for which an obvious signature of line mixing effects has been experimentally demonstrated. Comparisons with measurements show that the present formalism leads to an accurate prediction of the available experimental line shapes. Discrepancies between the experimental and theoretical sets of first order mixing parameters are discussed as well as some extensions of both theory and experiment.},
doi = {10.1063/1.4952996},
journal = {Journal of Chemical Physics},
number = 22,
volume = 144,
place = {United States},
year = {Tue Jun 14 00:00:00 EDT 2016},
month = {Tue Jun 14 00:00:00 EDT 2016}
}

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Cited by: 3 works
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Works referenced in this record:

The HITRAN2012 molecular spectroscopic database
journal, November 2013

  • Rothman, L. S.; Gordon, I. E.; Babikov, Y.
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 130, p. 4-50
  • DOI: 10.1016/j.jqsrt.2013.07.002