Highly Accurate Infrared Line Lists of SO2 Isotopologues Computed for Atmospheric Modeling on Venus and Exoplanets

Abstract:

Last year we reported a semi-empirical ³²S¹⁶O₂ spectroscopic line list (denoted Ames-296K) for its atmospheric characterization in Venus and other Exoplanetary environments. In order to facilitate the Sulfur isotopic ratio and Sulfur chemistry model determination, now we present Ames-296K line lists for both 626 (upgraded) and other 4 symmetric isotopologues: 636, 646, 666 and 828. The line lists are computed on an ab initio potential energy surface refined with most reliable high resolution experimental data, using a high quality CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface. The most valuable part of our approach is to provide “truly reliable” predictions (and alternatives) for those unknown or hard-to-measure/analyze spectra. This strategy has guaranteed the lists are the best available alternative for those wide spectra region missing from spectroscopic databases such as HITRAN and GEISA, where only very limited data exist for 626/646 and no Infrared data at all for 636/666 or other minor isotopologues. Our general line position accuracy up to 5000 cm^-1 is 0.01 – 0.02 cm^-1 or better. Most transition intensity deviations are less than 5%, compare to experimentally measured quantities. Note that we have solved a convergence issue and further improved the quality and completeness of the main isotopologue 626 list at 296K. We will compare the lists to available models in CDMS/JPL/HITRAN and discuss the future mutually beneficial interactions between theoretical and experimental efforts.