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Title:RELIABLE IR LINE LISTS FOR SO2 AND CO2 ISOTOPOLOGUES COMPUTED FOR ATMOSPHERIC MODELING ON VENUS AND EXOPLANETS
Author(s):Huang, Xinchuan
Contributor(s):Gamache, Robert R.; Lee, Timothy; Schwenke, David
Subject(s):Linelists
Abstract:For SO$_{2}$ atmospheric characterization in Venus and other Exoplanetary environments, recently we presented Ames-296K line lists for 626 (upgraded) and other 4 symmetric isotopologues: 636, 646, 666 and 828. For CO$_{2}$, we reported Ames-296K (1E-42 cm/molecule) and Ames-1000K (1E-36 cm/molecule) IR line lists up to E'=18000 cm$^{-1}$ for 13 CO$_{2}$ isotopologues, including symmetric species 626, 636, 646, 727, 737, 828, 838, and asymmetric species 627, 628, 637, 638, 728, 738. CO$_{2}$ line shape parameters were also determined for four different temperature ranges: Mars, Earth, Venus, and higher temperatures. General line position prediction accuracy up to 5000 cm$^{-1}$ (SO$_{2}$) or 13000 cm$^{-1}$ (CO$_{2}$) is 0.01 � 0.02 cm$^{-1}$. Most transition intensity deviations are less than 5-10%, when compare to experimentally measured quantities. With such prediction accuracy, these SO$_{2}$ and CO$_{2}$ isotopologue lists are the best available alternative for those wide spectra region missing from spectroscopic databases such as HITRAN and CDMS. For example, only very limited data exist for SO$_{2}$ 646/636 and no data at all for other minor isotopologues. They should greatly facilitate spectroscopic analyses in future laboratory or astronomical observations. Our line list work are based on "Best Theory + Reliable High-Resolution Experiment" strategy, i.e. using an ab initio potential energy surface refined with selected reliable high resolution experimental data, and high quality CCSD(T)/aug-cc-pVQ(or Q+d)Z dipole moment surfaces. Note that we have solved a convergence defect on SO$_{2}$ Ames-1 PES and further improved the quality and completeness of the Ames-296K SO$_{2}$ list by including most recent experimental data into the refinement. We will compare the Ames-296K SO$_{2}$ and CO$_{2}$ lists to latest experiments and HITRAN/CDMS models. We expect more interactions between experimental and theoretical efforts. Currently the Ames-296K lists are available at http://huang.seti.org/.
Issue Date:22-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79199
Date Available in IDEALS:2016-01-05


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