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Título
Internal rotation analysis of the microwave and millimeter wave spectra of fluoral (CF3CHO)
Autor
Año del Documento
2022
Editorial
Elsevier
Descripción
Producción Científica
Documento Fuente
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, vol. 274, 121071
Abstract
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
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)
Ministry of Science and Technology of Taiwan (grants MOST 104-2113-M-009-020 and MOST 105-2811-M-009-026)
Propietario de los Derechos
© 2022 The Authors
Idioma
eng
Tipo de versión
info:eu-repo/semantics/publishedVersion
Derechos
openAccess
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