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Title:Subpercent Agreement Between Ab Initio And Experimental Collision-induced Line Shapes Of Carbon Monoxide Perturbed By Argon
Author(s):Kowzan, Grzegorz
Contributor(s):Thibault, Franck; Viel, Alexandra; Maslowski, Piotr; Słowiński, Michał; Wcislo, Piotr; Cybulski, Hubert
Subject(s):Lineshapes, collisional effects
Abstract:\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.75]{line_residuals.eps} \end{wrapfigure} We present fully ab initio calculations of second-overtone rovibrational line shapes of carbon monoxide perturbed by argon\footnote{G. Kowzan, H. Cybulski, P. Wcisło, M. Słowiński, A. Viel, P. Masłowski, F. Thibault, PRA 102, 012821 (2020).}. The quantum mechanical scattering problem between the CO molecule and the Ar atom is solved numerically for an ab initio interaction potential. We use the generalized Hess method\footnote{L. Monchick and L. W. Hunter, JCP 85, 713 (1986).} to determine the spectroscopic cross sections which describe the effect of collisions on spectral lines. These cross section are then used to determine line-shape parameters of the Hartmann-Tran profile, its $\beta$-corrected\footnote{M. Konefał, M. Słowiński, M. Zaborowski, R. Ciuryło, D. Lisak, P. Wcisło, JQSRT 242, 106784 (2020).} version and the speed-dependent billiard ball profile (SDBBP). We compare the generated line shapes with high-quality experimental line profiles\footnote{G. Kowzan, K. Stec, M. Zaborowski, S. Wójtewicz, A. Cygan, D. Lisak, P. Masłowski, R. S. Trawiński, JQSRT 191, 46 (2017).} obtained at five pressures between 0.01 and 1 atm and obtain subpercent agreement in the whole pressure range. We show that the remaining discrepancies are mostly due to residual errors of ab initio pressure broadening and shift. We use the P(9) line data to compare two potential energy surfaces. We explain the differences in obtained pressure broadening and shift coefficients based on the properties of the surfaces.
Issue Date:2021-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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