Datensatz

Zusammenfassung

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>1.56μm). 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.