%0 Journal Article
%T Molecular dynamics simulations of pressure-broadened symmetric-top gas spectra. Application to CH3F-Ar and CH3F-He mixtures
%+ Laboratoire de Météorologie Dynamique (UMR 8539) (LMD)
%A Ngo, Ngoc Hoa
%A Le, Minh Thu
%A Tran, Ha
%A Hartmann, Jean-Michel
%< avec comité de lecture
%@ 0022-4073
%J Journal of Quantitative Spectroscopy and Radiative Transfer
%I Elsevier
%V 278
%8 2022
%D 2022
%Z 2022JQSRT.27808031N
%R 10.1016/j.jqsrt.2021.108031
%K Molecular line shape
%K Line mixing
%K CH3F
%K Molecular dynamics simulations
%K Non-voigt effect
%Z Sciences of the Universe [physics]Journal articles
%X 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.
%G English
%L insu-03726921
%U https://insu.hal.science/insu-03726921
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%~ SORBONNE-UNIVERSITE
%~ SORBONNE-UNIV
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