Title :

Internal rotation analysis of the microwave and millimeter wave spectra of fluoral (CF(3)CHO)

Author(s) :

Bermudez, C [Auteur correspondant]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Instituto de Física Fundamental [Madrid] [IFF]
Universidad de Valladolid [Valladolid] [UVa]
Motiienko, Roman [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Cabezas, C [Auteur]
Instituto de Física Fundamental [Madrid] [IFF]
National Chiao Tung University [NCTU]
Ilyushin, V V [Auteur]
National Academy of Sciences of Ukraine = Національна академія наук України = Académie nationale des sciences d'Ukraine [NASU / НАН України]
Institute of Radio Astronomy of NAS of Ukraine [IRA]
V.N. Karazin Kharkiv National University [KhNU]
Margulès, L [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Physique Moléculaire aux Interfaces [PMI]
Endo, Y [Auteur]
National Chiao Tung University [NCTU]
Guillemin, Jean-Claude [Auteur]
Institut des Sciences Chimiques de Rennes [ISCR]

Journal title :

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-...]

Pages :

121071

Publisher :

Elsevier

Publication date :

2022-02-24

ISSN :

1386-1425

English keyword(s) :

Atmospheric
Fluorinated aldehydes
High resolution
Large amplitude motion
Molecular spectroscopy
Rotational spectroscopy

HAL domain(s) :

Chimie
Physique [physics]/Astrophysique [astro-ph]

English abstract : [en]

The rotational spectrum (4-40 GHz and 50-330 GHz) has been measured and analyzed for trifluoroacetaldehyde, also known as fluoral (CF(3)CHO), which is one of the degradation products of the fluorinated contaminants emitted ...
Show more >The rotational spectrum (4-40 GHz and 50-330 GHz) has been measured and analyzed for trifluoroacetaldehyde, also known as fluoral (CF(3)CHO), 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 CF(3) 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 (CH(3)OH, 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 (ΔE(1υt) = 62.0183(13)cm(-1); ΔE(2υt) = 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.Show less >

Language :

Anglais

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL