1. Internal rotation analysis of the microwave and millimeter wave spectra of fluoral (CF3CHO)
- Author
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Bermúdez Arias, María Celina, Motiyenko, Roman, Cabezas, Carlos, Ilyushin, Vadim V., Margulès, Laurent D., Endo, Yasuki, Guillemin, Jean-Claude, Agence Nationale de la Recherche (France), Ministry of Science and Technology (Taiwan), Centre National D'Etudes Spatiales (France), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS), Instituto de Física Fundamental [Madrid] (IFF), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Universidad de Valladolid [Valladolid] (UVa), Physique Moléculaire aux Interfaces (PMI), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), National Chiao Tung University (NCTU), National Academy of Sciences of Ukraine (NASU), Institute of Radio Astronomy of NASU [Kharkiv] (IRA), V.N. Karazin Kharkiv National University (KhNU), Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), This research was supported by the National French Programme 'ANR Labex CaPPA' through the PIA under contract ANR-11-LABX-0005-01, by the contract CPER CLIMIBIO, by the Ministry of Science and Technology of Taiwan under Grant Nos MOST 104-2113-M-009-020 (Y.E.), and by MOST 105-2811-M-009-026 (C.C.). J.-C.G. thanks the Centre National d’Etudes Spatiales (CNES) for financial support., and ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011)
- Subjects
Espectroscopía molecular ,Aldehídos fluorados ,Rotational spectroscopy ,Large amplitude motion ,Espectroscopía rotacional ,Molecular spectroscopy ,Atomic and Molecular Physics, and Optics ,Analytical Chemistry ,[CHIM]Chemical Sciences ,High resolution ,[PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph] ,Fluorinated aldehydes ,Instrumentation ,Atmospheric ,Spectroscopy - Abstract
Producción Científica, The rotational spectrum (4–40 GHz and 50–330 GHz) has been measured and analyzed for trifluoroacetaldehyde, also known as fluoral (CF3CHO), which is one of the degradation products of the fluorinated contaminants emitted into the atmosphere. The complexity of the spectroscopic analysis of this molecule arises from the strong coupling between the internal rotation motion of CF3 group and the overall rotation of the molecule. The value obtained for its coupling constant (ρ = 0.91723481(49)) is comparable to the corresponding value of methanol (CH3OH, ρ = 0.81), which is known for its complex spectrum. A total of 12,322 transitions of the ground, the first and second excited torsional states (ΔE1υt = 62.0183(13)cm−1; ΔE2υt = 120.3315(13)cm−1) with J ≤ 50 were included in the analysis that was performed employing the rho-axis-method (RAM), and the RAM36 code. A fit within experimental error (root mean square deviation equals to 35 kHz) has been achieved for this dataset using 47 parameters of the RAM torsion-rotation Hamiltonian. In the course of the analysis, it became evident that for such high ρ value, as it is determined for fluoral, a larger than usual torsional basis set at the first diagonalization step of the two-step diagonalization procedure is required for achieving a fit within experimental error., National French Programme “ANR Labex CaPPA” through the PIA (contract ANR-11-LABX-0005-01), Ministry of Science and Technology of Taiwan (grants MOST 104-2113-M-009-020 and MOST 105-2811-M-009-026)
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- 2022
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