ExoMol molecular line lists – XVII. The rotation–vibration spectrum of hot SO₃

Abstract

Sulphur trioxide (SO 3 ) is a trace species in the atmospheres of the Earth and Venus, as well as well as being an industrial product and an environmental pollutant. A variational line list for 32 S 16 O 3 , named UYT2, is presented containing 21 billion vibrationrotation transitions. UYT2 can be used to model infrared spectra of SO 3 at wavelengths longwards of 2 µm (ν < 5000 cm −1 ) for temperatures up to 800 K. Infrared absorption cross sections are also recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.

EXOCROSS: a general program for generating spectra from molecular line lists

“…Figure 5 shows the such individual Q J (T ) contributions for the UYT2 line list for SO 3 (Underwood et al 2016a). …”

ExoMol line lists – XV. A new hot line list for hydrogen peroxide

“…TROVE is a variational nuclear motion solver and was used to successfully produce the room temperature H2O2 line list as well as hot line lists for NH3 (Yurchenko et al 2011a), CH4 ), PH3 (Sousa-Silva et al 2015, H2CO (Al-Refaie et al 2015b) and SO3 (Underwood et al 2016). TROVE can operate with any co-ordinate system of our choosing by utilizing an approximate kinetic energy operator (KEO).…”

ExoMol molecular line lists – XXVI: spectra of SH and NS

“…Our new line lists should enable detection of and inclusion in models of SH and NS for exoplanet temperatures which are largely not covered by experimental results. The ExoMol project has already provided line lists for for several sulphurcontaining molecules, namely CS (Paulose et al 2015), SiS (Upadhyay et al 2018), PS (Prajapat et al 2017), H2S (Azzam et al 2016), SO2 (Underwood et al 2016a) and SO3 (Underwood et al 2016b). SO is probably the only major sulphur-baring species which is important at elevated temperatures which is missing from this list.…”

“…The ExoMol project aims at providing comprehensive molecular line lists for exoplanet and other atmospheres. ExoMol has provided line lists for several sulphur-baring molecules: CS (Paulose et al 2015), SO2 (Underwood et al 2016a), H2S (Azzam et al 2016), SO3 (Underwood et al 2016b), and PS (Prajapat et al 2017); a line list for SiS has also just been completed (Upadhyay et al 2018). In this work we extend this coverage by providing line lists for the major isotopologues of SH and NS.…”