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    Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/55698

    Título
    Internal rotation analysis of the microwave and millimeter wave spectra of fluoral (CF3CHO)
    Autor
    Bermudez Arias, María CelinaAutoridad UVA Orcid
    Motiyenko, Roman
    Cabezas, Carlos
    Ilyushin, Vadim V.
    Margulès, Laurent D.
    Endo, Yasuki
    Guillemin, Jean-Claude
    Año del Documento
    2022
    Editorial
    Elsevier
    Descripción
    Producción Científica
    Documento Fuente
    Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, vol. 274, 121071
    Resumen
    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.
    Palabras Clave
    Molecular spectroscopy
    Espectroscopía molecular
    Rotational spectroscopy
    Espectroscopía rotacional
    Fluorinated aldehydes
    Aldehídos fluorados
    ISSN
    1386-1425
    Revisión por pares
    SI
    DOI
    10.1016/j.saa.2022.121071
    Patrocinador
    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)
    Version del Editor
    https://www.sciencedirect.com/science/article/pii/S1386142522002190?via%3Dihub
    Propietario de los Derechos
    © 2022 The Authors
    Idioma
    eng
    URI
    https://uvadoc.uva.es/handle/10324/55698
    Tipo de versión
    info:eu-repo/semantics/publishedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • DEP63 - Artículos de revista [322]
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    Universidad de Valladolid

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