Subpercent Agreement Between Ab Initio And Experimental Collision-induced Line Shapes Of Carbon Monoxide Perturbed By Argon

Kowzan, Grzegorz

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https://hdl.handle.net/2142/111585 Copy

Description

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

Issue Date

2021-06-22

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111585

DOI

10.15278/isms.2021.TM13

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