University of Illinois Urbana-Champaign

Rovibrational Line Lists For Nine Isotopologues Of Co Suitable For Modelling And Interpreting Spectra At Very High Temperatures And Diverse Environment

Li, Gang

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MK02_Abstract.pdf
MK02_Abstract.txt
MK02_Presentation.pptx

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https://hdl.handle.net/2142/51117

Description

Title
Rovibrational Line Lists For Nine Isotopologues Of Co Suitable For Modelling And Interpreting Spectra At Very High Temperatures And Diverse Environment
Author(s)
Li, Gang
Contributor(s)
  • Campargue, Alain
  • Kassi, Samir
  • Hu, Shui-Ming
  • Tan, Yan
  • Rothman, Laurence S.
  • Gordon, Iouli E.
Issue Date
2014-06-16
Keyword(s)
Linelists, Lineshapes, Collisions
Date of Ingest
  • 2014-09-17T16:56:10Z
  • 2015-04-14T18:42:59Z
Abstract
"~~In order to improve and extend existing HITRAN\footnote{L. S. Rothman, I. E. Gordon, et al. ""The HITRAN 2012 molecular spectroscopic database,"" JQSRT 113, 4-50 (2013).} and HITEMP\footnote{L. S. Rothman, I. E. Gordon, et al. ""HITEMP, the high-temperature molecular spectroscopic database,"" JQSRT 111, 2139-2150 (2010).} data for carbon monoxide, the ro-vibrational line lists were computed for all transitions of nine isotopologues of the CO molecule, namely $^{12}$C$^{16}$O, $^{12}$C$^{17}$O, $^{12}$C$^{18}$O, $^{13}$C$^{16}$O, $^{13}$C$^{17}$O, $^{13}$C$^{18}$O, $^{14}$C$^{16}$O, $^{14}$C$^{17}$O, and $^{14}$C$^{18}$O in the electronic ground state up to $v$ = 41 and $J$ = 150. Line positions and intensity calculations were carried out using a newly-determined piece-wise dipole moment function (DMF) in conjunction with the wavefunctions calculated from a previous experimentally-determined potential energy function of Coxon and Hajigeorgiou\footnote{J. Coxon and P. Hajigeorgiou. ""Direct potential fit analysis of the $X^{1}\Sigma^{+}$ ground state of CO,"" J. Chem. Phys. 121, 2992-3008 (2004).}. Ab initio calculations and a direct-fit method which simultaneously fits all the reliable experimental ro-vibrational matrix elements has been used to construct the piecewise dipole moment function.\\ ~~To provide additional input parameters into the fit, new Cavity Ring Down Spectroscopy experiments were carried out to enable measurements of the lines in the 4-0 band with low uncertainty (Grenoble) as well as the first measurements of lines in the 6-0 band (Hefei).\\ ~~Accurate partition sums have been derived through direct summation for a temperature range from 1 to 9000 Kelvin. A complete set of broadening and shift parameters is also provided and now include parameters induced by CO$_{2}$ and H$_{2}$ to aid planetary applications."
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/51117
DOI
https://doi.org/10.15278/isms.2014.MK02
Copyright and License Information
Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY