%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 %~ INSU %~ X %~ ENS-PARIS %~ ENPC %~ CNRS %~ X-LMD %~ X-DEP %~ X-DEP-MECA %~ PARISTECH %~ LMD %~ ENPC-LMD %~ PSL %~ SORBONNE-UNIVERSITE %~ SORBONNE-UNIV %~ SU-SCIENCES %~ IP_PARIS %~ IP_PARIS_COPIE %~ ENS-PSL %~ ALLIANCE-SU