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Molecular dynamics simulations of pressure-broadened symmetric-top gas spectra. Application to CH3F-Ar and CH3F-He mixtures

Abstract : We present a new approach, based on requantized classical molecular dynamics simulations (rCMDS), to calculate pressure-broadened absorption spectra of symmetric-top molecules. We test it in the cases of CH3F-He and CH3F-Ar gas mixtures at room temperature for which predictions are made, without use of any adjusted parameter, based on input inter-molecular potentials from the literature. The results show that the Lorentz pressure-broadenings, deduced from fits of the computed spectra, are in good agreement with available measured values. Furthermore, the predicted effects of line-mixing at high pressure are also very consistent with observations. In addition, the study of the influence of the speed dependence of the pressure-broadening coefficient is promising but needs to be confirmed, since based on only one experimental result available. This opens renewed perspectives for predictions of symmetric-top molecules line shapes beyond the Voigt profile.
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https://hal-insu.archives-ouvertes.fr/insu-03726921
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Submitted on : Tuesday, July 19, 2022 - 8:00:36 AM
Last modification on : Tuesday, August 2, 2022 - 4:32:55 AM

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Ngoc Hoa Ngo, Minh Thu Le, Ha Tran, Jean-Michel Hartmann. Molecular dynamics simulations of pressure-broadened symmetric-top gas spectra. Application to CH3F-Ar and CH3F-He mixtures. Journal of Quantitative Spectroscopy and Radiative Transfer, 2022, 278, ⟨10.1016/j.jqsrt.2021.108031⟩. ⟨insu-03726921⟩

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