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Subpercent agreement between ab initio and experimental collision-induced line shapes of carbon monoxide perturbed by argon

Abstract : We present fully ab initio calculations of second-overtone rovibrational line shapes of carbon monoxide perturbed by argon. The quantum mechanical scattering problem between CO and Ar is solved numerically for two different ab initio interaction potentials. We use the generalized Hess method to determine spectroscopic cross sections which describe the effect of collisions on each spectral line. Using these cross sections, we determine the line-shape parameters that we use to generate the Hartmann-Tran and speed-dependent billiard ball profiles. We compare the generated line shapes with high-quality experimental line profiles of five lines measured at five pressures between 0.01 and 1 atm. A subpercent agreement over the entire pressure range is obtained. Calculations for the P(9) line are used to inspect the effects of the two interaction potentials. The discrepancies for both the considered interaction potentials and the experiment are explained within the described theoretical framework. The presented results are the most accurate collisional line-shape calculations for a system with collision dynamics representative of atmospherically relevant species.
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https://hal.archives-ouvertes.fr/hal-02908662
Contributor : Alexandra Viel <>
Submitted on : Wednesday, July 29, 2020 - 1:19:11 PM
Last modification on : Tuesday, January 12, 2021 - 4:40:44 PM
Long-term archiving on: : Tuesday, December 1, 2020 - 9:28:41 AM

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PhysRevA.102.012821.pdf
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Grzegorz Kowzan, Hubert Cybulski, Piotr Wcisło, Michał Słowiński, Alexandra Viel, et al.. Subpercent agreement between ab initio and experimental collision-induced line shapes of carbon monoxide perturbed by argon. Physical Review A, American Physical Society 2020, 102 (1), pp.012821. ⟨10.1103/PhysRevA.102.012821⟩. ⟨hal-02908662⟩

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