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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 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.

Authors:
ORCiD logo [1];  [2]
+ Show Author Affiliations
  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:
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.
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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. https://doi.org/10.1063/1.4952996
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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. https://doi.org/10.1063/1.4952996. https://www.osti.gov/servlets/purl/1418595.
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@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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https://doi.org/10.1063/1.4952996
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Works referenced in this record:

Quantum scattering theory of rotational relaxation and spectral line shapes in H2–He gas mixtures
journal, June 1973

  • Shafer, Richard; Gordon, Roy G.
  • The Journal of Chemical Physics, Vol. 58, Issue 12
  • DOI: 10.1063/1.1679162

Impact Broadening of Microwave Spectra
journal, May 1966

Self-broadening, self-shift and self-mixing in the ν2, 2ν2 and ν4 bands of NH3
journal, December 2009

  • Aroui, H.; Laribi, H.; Orphal, J.
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 110, Issue 18
  • DOI: 10.1016/j.jqsrt.2009.05.002

Shape of the 5 mm oxygen band in the atmosphere
journal, July 1975

Fourier transform and CARS spectroscopy of the ν1 and ν3 fundamental bands of 14NH3
journal, December 1985

Line interference effects using a refined Robert-Bonamy formalism: The test case of the isotropic Raman spectra of autoperturbed N 2
journal, February 2014

  • Boulet, Christian; Ma, Qiancheng; Thibault, Franck
  • The Journal of Chemical Physics, Vol. 140, Issue 8
  • DOI: 10.1063/1.4865967

Line Broadening and Mixing in NH3 Inversion Doublets Perturbed by NH3, He, Ar, and H2
journal, December 2001

  • Hadded, S.; Aroui, H.; Orphal, J.
  • Journal of Molecular Spectroscopy, Vol. 210, Issue 2
  • DOI: 10.1006/jmsp.2001.8452

Re-analysis of ammonia spectra: Updating the HITRAN 14NH3 database
journal, November 2013

  • Down, Michael J.; Hill, Christian; Yurchenko, Sergei N.
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 130
  • DOI: 10.1016/j.jqsrt.2013.05.027

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

Experimental and theoretical study of line mixing in NH3 spectra. II. Effect of the perturber in infrared parallel bands
journal, January 2004

  • Hadded, S.; Thibault, F.; Flaud, P. -M.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630306

Experimental and theoretical study of line mixing in NH3 spectra. I. Scaling analysis of parallel bands perturbed by He
journal, May 2002

  • Hadded, S.; Thibault, F.; Flaud, P. -M.
  • The Journal of Chemical Physics, Vol. 116, Issue 17
  • DOI: 10.1063/1.1463442

Line Mixing by Collisions in the Far‐Infrared Spectrum of Ammonia
journal, January 1969

  • Lightman, A.; Ben‐Reuven, A.
  • The Journal of Chemical Physics, Vol. 50, Issue 1
  • DOI: 10.1063/1.1670802

Theory of Pressure Broadening of Microwave Spectral Lines
journal, June 1969

Self- and foreign-gas-broadened lineshapes in the ν1 band of NH3
journal, November 2004

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    Works referencing / citing this record:

    Relaxation matrix for symmetric tops with inversion symmetry: Line coupling and line mixing effects on NH 3 lines in the 𝝂 4 band
    journal, April 2017

    • Ma, Q.; Boulet, C.; Tipping, R. H.
    • The Journal of Chemical Physics, Vol. 146, Issue 13
    • DOI: 10.1063/1.4979492

    Line shape parameters of PH 3 transitions: Theoretical studies of self-broadened widths and line mixing effects
    journal, June 2020

    • Boulet, C.; Ma, Q.
    • The Journal of Chemical Physics, Vol. 152, Issue 21
    • DOI: 10.1063/5.0008535
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