High-Resolution FTIR Spectroscopy of CH3F: Global Effective Hamiltonian Analysis of the Ground State and the 2ν3, ν3 + ν6, and 2ν6 Bands

High-resolution Fourier transform infrared (FTIR) spectra of methyl fluoride (CH<sub>3</sub>F) were recorded in the mid- and far-infrared regions using the Bruker IFS 125HR spectrometers at GSMA (Reims, France) and at the SOLEIL synchrotron facility (Saint-Aubin, France). The measurements cover both the pure rotational transitions of the ground state (10-100 cm<sup>-1</sup>) and the vibrational triad region (1950-2450 cm<sup>-1</sup>), which includes the 2ν3, ν3+ν6, and 2ν6 bands. Spectra were recorded under various pressure conditions to optimize line visibility, with a high resolution. Line assignments were performed using predictions from the tensorial effective Hamiltonian implemented in the MIRS package, together with a newly developed automated assignment tool, SpectraMatcher, which facilitates line matching and discrimination of CH<sub>3</sub>F transitions from overlapping CO<sub>2</sub> features. More than 5000 transitions (up to J=52 in the ground state and up to J=45 in the triad and K=19) were assigned and included in a global fit. The sixth-order tensorial effective Hamiltonian model yielded excellent agreement with experiment, with root mean square (RMS) deviations better than 7 × 10<sup>-4</sup> cm<sup>-1</sup> across all regions. This paper presents the first continuous rovibrational study of CH<sub>3</sub>F over both the triad and far-infrared ground state regions. The improved accuracy from previous studies stems from the improved set of effective Hamiltonian parameters which will also form a good basis from future applications in atmospheric modelling and spectroscopic databases.

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Publication Details

Journal
Molecules
Published
2025-11-13
DOI
https://doi.org/10.3390/molecules30224389
Citations
1
Primary Topic
Spectroscopy and Laser Applications
Type
article
Field-Weighted Citation Impact
0.76
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article

High-Resolution FTIR Spectroscopy of CH3F: Global Effective Hamiltonian Analysis of the Ground State and the 2ν3, ν3 + ν6, and 2ν6 Bands

M. Rotger, Vincent Boudon, Hazem Ziadi, M. Rey et al.
1 citations
Molecules
Spectroscopy and Laser Applications
0.76
article

High-Resolution FTIR Spectroscopy of CH3F: Global Effective Hamiltonian Analysis of the Ground State and the 2ν3, ν3 + ν6, and 2ν6 Bands

M. Rotger, Vincent Boudon, Hazem Ziadi, M. Rey, A. Voute, Jeanne Tison, Bruno Grouiez, L. Manceron, H. Aroui
article en
1 citations

Abstract

High-resolution Fourier transform infrared (FTIR) spectra of methyl fluoride (CH<sub>3</sub>F) were recorded in the mid- and far-infrared regions using the Bruker IFS 125HR spectrometers at GSMA (Reims, France) and at the SOLEIL synchrotron facility (Saint-Aubin, France). The measurements cover both the pure rotational transitions of the ground state (10-100 cm<sup>-1</sup>) and the vibrational triad region (1950-2450 cm<sup>-1</sup>), which includes the 2ν3, ν3+ν6, and 2ν6 bands. Spectra were recorded under various pressure conditions to optimize line visibility, with a high resolution. Line assignments were performed using predictions from the tensorial effective Hamiltonian implemented in the MIRS package, together with a newly developed automated assignment tool, SpectraMatcher, which facilitates line matching and discrimination of CH<sub>3</sub>F transitions from overlapping CO<sub>2</sub> features. More than 5000 transitions (up to J=52 in the ground state and up to J=45 in the triad and K=19) were assigned and included in a global fit. The sixth-order tensorial effective Hamiltonian model yielded excellent agreement with experiment, with root mean square (RMS) deviations better than 7 × 10<sup>-4</sup> cm<sup>-1</sup> across all regions. This paper presents the first continuous rovibrational study of CH<sub>3</sub>F over both the triad and far-infrared ground state regions. The improved accuracy from previous studies stems from the improved set of effective Hamiltonian parameters which will also form a good basis from future applications in atmospheric modelling and spectroscopic databases.

MoleculesVol. 30(22)
Tunis University (TN), Centre National de la Recherche Scientifique (FR), Université Paris-Est Créteil (FR), Université Paris Cité (FR), Synchrotron soleil (FR), Laboratoire Interdisciplinaire Carnot de Bourgogne (FR), Groupe de Spectrométrie Moléculaire et Atmosphérique (FR), Laboratoire Interuniversitaire des Systèmes Atmosphériques (FR), Laboratoire Techniques, Territoires et Sociétés (FR), Université de Reims Champagne-Ardenne (FR)
Openalex Percentile: Top 24%
Spectroscopy and Laser Applications
0.76
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