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

Owens, Alec; Thiel, W.; Fateev, A.; Yachmenev, Andrey; Tennyson, J.; Yurchenko, S. N.

doi:10.1093/mnras/sty1542

Journal Article

PUBDB-2018-02643

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

Owens, A. (Corresponding author)CFEL* ; Yachmenev, A.CFEL*DESY* ; Thiel, W. ; Fateev, A. ; Tennyson, J. ; Yurchenko, S. N.

2018
Oxford Univ. Press Oxford

Monthly notices of the Royal Astronomical Society 479(3), 3002-3010 (2018) [10.1093/mnras/sty1542]

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Please use a persistent id in citations: doi:10.1093/mnras/sty1542 doi:10.3204/PUBDB-2018-02643

Abstract: Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, $^{12}CH_3^{35}Cl$ and $^{12}CH_3^{37}Cl$. 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 $\lambda>1.56\mu m$). Over 166 billion transitions among 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.

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