Ames-1 296k Ir Line Lists For Ocs Isotopologues

Huang, Xinchuan

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https://hdl.handle.net/2142/116823 Copy

Description

Title

Ames-1 296k Ir Line Lists For Ocs 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=1]{Graph5.eps} \end{wrapfigure} To fill in the OCS data gaps in IR databases, Ames-1 296K IR line lists are reported for OCS isotopologues in the range of 0 - 16,000 \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.} Seven isotopologues (622,624,632,623,822,634,and 722) are included in a "natural" OCS line list with their terrestrial abundances. The Ames-1 potential energy surface (PES) for OCS was refined using selected HITRAN data and band origins up to 13,952 \wn (with reduced weight). It can reproduce most HITRAN levels with $\sigma_{rms}<$0.01 \wn, except a few bands of the main isotopologue: 5002, 4112 and 9110. The Ames-1 dipole moment surface (DMS) was fit from extrapolated CCSD(T)/aug-cc-pV(T,Q,5+d)Z dipoles, with fitting $\sigma_{rms}$ = 5.8E-7 a.u. for 1862 points in 0 - 20,000 \wn. In general, the Ames-1 296K intensity finds good agreement with experiment and HITRAN. Agreements for bands $>$10,000 \wn are also reasonable. In future, we need to identify the source of discrepancies observed in the Ames-1 vs Expt/HITRAN comparisons, and focus on higher energy and higher temperature line lists. See http://huang.seti.org for latest update.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116823

DOI

https://doi.org/10.15278/isms.2022.TC04

Copyright and License Information

Copyright 2022 held by the authors

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