University of Illinois Urbana-Champaign

Ames-1 296k Ir Line Lists For Cs2 Isotopologues

Huang, Xinchuan

Content Files
TC03_1.pptx
5880.pdf

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https://hdl.handle.net/2142/116767

Description

Title
Ames-1 296k Ir Line Lists For Cs2 Isotopologues
Author(s)
Huang, Xinchuan
Contributor(s)
  • Lee, Timothy J.
  • Schwenke, David
Issue Date
2022-06-21
Keyword(s)
Linelists
Abstract
\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.93]{Graph6.eps} \end{wrapfigure}To fill in the CS$_{2}$ data gaps in IR databases, Ames-1 296K IR Line lists are reported in the range of 0 - 10,000 \wn, with line intensity cut off at 1E-30 cm$/$molecule.\footnote{Funded by NASA Grant 18-XRP18\_2-0029 and through NASA$/$SETI Co-operative Agreement 80NSSC19M0121.} Five most abundant isotopologues (222, 224, 223, 232, and 424) are included in a "natural" CS$_{2}$ combo list with their terrestrial abundances. The Ames-1 potential energy surface (PES) for CS$_{2}$ was refined using experimental levels compiled in Karlovets et al [JQSRT 258:1, 2021], with fitting $\sigma_{rms}$=0.02 \wn. The Ames-1 dipole moment surface (DMS) was fit from extrapolated CCSD(T)/aug-cc-pV(T,Q,5+d)Z dipoles, with fitting $\sigma_{rms}$ = 5.2E-6 a.u. for 2416 points in 0 - 25,000 \wn. The "Ames-1 PES + Ames-1 DMS" intensity should be consistently reliable with better than 95\% accuracy, but needs more experiment evaluation beyond a few strong peaks below 5000 \wn. Differences between Ames and HITRAN model extrapolations increase to 0.2-0.7 \wn at J=150. We plan to update the 222 line list with Tashkun's EH model levels [JQSRT 279:108072, 2022]. Future work may focus on states $>$10,000 \wn, the accuracy for J$>$100, and high density of states for high temperature line lists. See http://huang.seti.org for latest update.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116767
DOI
https://doi.org/10.15278/isms.2022.TC03
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY