Ames-1 296k Ir Line Lists For Cs2 Isotopologues

Huang, Xinchuan

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

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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