Highly Accurate Semi-Empirical IR Line Lists of Asymmetric SO2 Isotopologues: SO18O and SO17O

Abstract:

Atmosphere models and simulations of Venus, Mars, and Exo-planets will greatly benefit from complete and accurate Infrared spectra data of important molecules such as SO₂ and CO₂. Currently, high resolution spectra data for SO₂ is very limited at 296K and mainly for the primary isotopologue 626. It cannot effectively support the observed data analysis and simulations. Recently we published a semi-empirically refined potential energy surface, denoted Ames-1, and Ames-296K IR line lists for SO₂ 626 and a few symmetric isotopologues including 646, 636, 666 and 828. The accuracy of line positions is around 0.01 - 0.03 cm^-1 for most transitions. For intensities, most deviations are less than 5-15%. Now we have carried out new potential energy surface refinements by including latest experimental data and those of isotopologues. On the newly fitted surface, for the first time we have computed 296K line lists for the two most abundant asymmetric isotopologues, SO₂ 628 and SO₂ 627. We will present the spectra simulations of SO₂ 628 and SO₂ 627, and compare it with latest high resolution experimental spectroscopy of SO₂ 628. A composite "natural" line list at 296K is also available with terrestial abundances. These line lists will be available to download at http://huang.seti.org.