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.
Authors
- M. Rotger (ORCID: https://orcid.org/0000-0001-7493-0719)
- Vincent Boudon (ORCID: https://orcid.org/0000-0001-5015-6538)
- Hazem Ziadi (ORCID: https://orcid.org/0009-0008-5311-0488)
- M. Rey (ORCID: https://orcid.org/0000-0003-1644-7555)
- A. Voute (ORCID: https://orcid.org/0000-0001-8318-0761)
- Jeanne Tison (ORCID: https://orcid.org/0009-0003-4153-4922)
- Bruno Grouiez (ORCID: https://orcid.org/0000-0002-1908-2427)
- L. Manceron (ORCID: https://orcid.org/0000-0001-5033-4293)
- H. Aroui (ORCID: https://orcid.org/0000-0002-6937-2000)
Institutions
- 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)
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