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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
Subject(s):Linelists, Lineshapes, Collisions
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.
Issue Date:2014-06-16
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Li, G.; Campargue, A.; Kassi, S.; Hu, S.; Tan, Y.; Rothman, L.S.; Gordon, I.E. ROVIBRATIONAL LINE LISTS FOR NINE ISOTOPOLOGUES OF CO SUITABLE FOR MODELLING AND INTERPRETING SPECTRA AT VERY HIGH TEMPERATURES AND DIVERSE ENVIRONMENT. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.MK02
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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