ExoMol line lists – XXIX. Therotation-vibration spectrum of methyl chloride up to 1200 K. Issue 3 (11th June 2018)

• Record Type: Journal Article
• Authors: Owens, A; Yachmenev, A; Thiel, W; Fateev, A; Tennyson, J; Yurchenko, S N
• Is Part Of: Monthly notices of the Royal Astronomical Society. Volume 479:Issue 3(2018)
• Page Start: 3002
• Page End: 3010
• Publication Date: 2018-06-11
• Subjects: molecular data -- opacity -- planets and satellites: atmospheres -- stars: atmospheres -- ISM: molecules; Astronomy -- Periodicals; Periodicals; 520.5
• DOI: 10.1093/mnras/sty1542
• Languages: English
• ISSNs: 0035-8711

Abstract

ABSTRACT: Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, 12 CH3 35 Cl and 12 CH3 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 $\lambda \gt 1.56\, \mu$ 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.