2018/06/08 by A. Owens, A. Yachmenev, Andrey Yachmenev +7 · 23 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Absorption spectroscopy #Atmospheric Ozone and Climate #Atomic physics #Dipole #Energy (signal processing) #Geometry #HITRAN #Infrared #Isotopologue #Line (geometry) #Molecular Spectroscopy and Structure #Optics #Physics #Quantum mechanics #Rotation (mathematics) #Spectral line #Spectroscopy and Laser Applications #Wavelength #astro-ph.EP
paper · pdf · doi:10.1093/mnras/sty1542
published in Monthly Notices of the Royal Astronomical Society 479(3), 3002-3010 (Oxford University Press)
openalex publication_date 2018/06/08 · arxiv created 2018/06/09 · arxiv updated 2018/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 \gt 1.56 μ|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.