ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K

A. Owen*, A. Yachmenev, W. Thiel, Alexander Fateev, Jonathan Tennyson, Sergei N. Yurchenko

*Corresponding author for this work

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Abstract

Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T = 1200 K and consider transitions with rotational excitation up to J = 85 in the wavenumber range 0–6400 cm−1 (wavelengths λ > 1.56 μm). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J = 5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.
Original languageEnglish
JournalRoyal Astronomical Society. Monthly Notices
Volume479
Issue number3
Pages (from-to)3002-3010
Number of pages9
ISSN0035-8711
DOIs
Publication statusPublished - 2018

Bibliographical note

© The Author(s) 2018. Published by Oxford University Press on behalf of The Royal Astronomical Society.
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

Keywords

  • Molecular data
  • Opacity
  • Planets and satellites: atmospheres
  • Stars: atmospheres
  • ISM: molecules

Cite this

Owen, A. ; Yachmenev, A. ; Thiel, W. ; Fateev, Alexander ; Tennyson, Jonathan ; Yurchenko, Sergei N. / ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K. In: Royal Astronomical Society. Monthly Notices. 2018 ; Vol. 479, No. 3. pp. 3002-3010.
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abstract = "Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T = 1200 K and consider transitions with rotational excitation up to J = 85 in the wavenumber range 0–6400 cm−1 (wavelengths λ > 1.56 μm). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J = 5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.",
keywords = "Molecular data , Opacity, Planets and satellites: atmospheres, Stars: atmospheres , ISM: molecules",
author = "A. Owen and A. Yachmenev and W. Thiel and Alexander Fateev and Jonathan Tennyson and Yurchenko, {Sergei N.}",
note = "{\circledC} The Author(s) 2018. Published by Oxford University Press on behalf of The Royal Astronomical Society. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.",
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ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K. / Owen, A. ; Yachmenev, A.; Thiel, W.; Fateev, Alexander; Tennyson, Jonathan; Yurchenko, Sergei N.

In: Royal Astronomical Society. Monthly Notices, Vol. 479, No. 3, 2018, p. 3002-3010.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - ExoMol line lists – XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K

AU - Owen, A.

AU - Yachmenev, A.

AU - Thiel, W.

AU - Fateev, Alexander

AU - Tennyson, Jonathan

AU - Yurchenko, Sergei N.

N1 - © The Author(s) 2018. Published by Oxford University Press on behalf of The Royal Astronomical Society. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

PY - 2018

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N2 - Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T = 1200 K and consider transitions with rotational excitation up to J = 85 in the wavenumber range 0–6400 cm−1 (wavelengths λ > 1.56 μm). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J = 5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.

AB - Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12CH335Cl and 12CH337Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to T = 1200 K and consider transitions with rotational excitation up to J = 85 in the wavenumber range 0–6400 cm−1 (wavelengths λ > 1.56 μm). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to J = 5, and an established ab initio dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.

KW - Molecular data

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