High resolution investigation of the v3 band of trifluoromethyliodide (CF3I)

Fabrice Willaert, Pascale Roy, Laurent Manceron, Agnes Perrin, Fridolin Kwabia-Tchana, Dominic R T Appadoo, Donald McNaughton, Christopher Michael Medcraft, Jean Demaison

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The high-resolution absorption spectrum of trifluoromethyliodide (CF3I), an alternative gas to chlorofluorocarbons but with potential greenhouse effects, has been recorded at 0.001 cm−1 resolution in the 200–350 cm−1 region with the Bruker IFS125HR Fourier transform spectrometer at synchrotron SOLEIL. Due to the spectral congestion and the presence of numerous hot bands, the spectra have been recorded at the AILES Beamline facility at SOLEIL either at room temperature using a 150 m optical path length cell or at 163 K using the new LISA-SOLEIL cryogenic cell and at the Australian synchrotron using a flow cooling cell. This enables a detailed analysis of the v3 band at 286.29712(3) cm−1 of CF3I. The results of previous microwave measurements in the v3 = 1 and v6 = 1 vibrational states (Walters and Whiffen, 1983; Wahi, 1987) were combined with those of the present infrared analysis of the v3 band to obtain an improved set of parameters for the v3 = 1 (C–I stretching) and v6 = 1 (I–C–F bending) interacting vibrational states accounting for the Coriolis resonance coupling the v3 = 1 energy levels with those of the dark v6 = 1 state (located at ∼261.5 or at ∼267.6 cm−1). Finally, a first investigation of the 2v3 − v3 hot band is also performed.
Original languageEnglish
Pages (from-to)16-23
Number of pages8
JournalJournal of Molecular Spectroscopy
Publication statusPublished - 2015


  • Trifluoromethyliodide
  • CF3I
  • Coriolis resonance
  • SOLEIL synchrotron
  • Ab initio

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