Infrared radiofrequency double resonance in the ν1 band region of CF3Br

2014) The ro-vibrational analysis of the v 4 fundamental band of CF 3 Br from jetcooled diode laser and FTIR spectra in the 8.3-µm region,The v 4 fundamental band of CF 3 79 Br and CF 3 81 Br, present in natural isotopic abundance, was investigated in the 8.3-μm region by high-resolution infrared spectroscopic techniques. Tuneable diode laser spectra were recorded in the ranges 1202.5-1205.0 cm −1 , 1208.0-1210.1 cm −1 and 1212.5-1214.5 cm −1 . The tuneable diode laser spectra were obtained at the reduced temperature of 200 K and in a free-jet expansion. The latter technique was used to reduce spectral congestion, achieving a rotational temperature of about 50 K, with a resolution up to 0.0008 cm −1 . A Fourier transform infrared spectrum covering the entire spectral region of the v 4 band, between 1190 and 1220 cm −1 , was recorded at 298 K with a resolution of 0.004 cm −1 . The experimental wavenumbers from the different spectroscopic techniques were combined to accomplish the complete ro-vibrational analysis of v 4 . In total, 4651 transitions were assigned to CF 3 79 Br, 4047 to CF 3 81 Br, with J max = K max =80; of these, 3171 for CF 3 79 Br and 2755 for CF 3 81 Br are from diode laser measurements. The data of each isotopologue were analysed using the model Hamiltonian for a degenerate vibrational state of a molecule of C 3v symmetry. The v 4 band of both the isotopologues resulted essentially unperturbed, but the l = k = ±2 l-resonance was found to be active within the v 4 = 1 state. Precise values of the vibrational energy and of the ro-vibrational parameters of v 4 = 1 for CF 3 79 Br and CF 3 81 Br were obtained. The bromine isotopic splitting amounts to 6.9 × 10 −3 cm −1 . In addition, the equilibrium geometry and the harmonic force field were calculated ab initio using the large-size basis set def2-QZVP in conjunction to the PBE0 functional.

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“…CF 3 Br is a well-suited target for investigation by IR laser chemistry and isotopically selective multiphoton-induced [8][9][10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

The ro-vibrational analysis of thev₄fundamental band of CF₃Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

et al. 2014

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“…Together with CF 3 I, CF 3 Br has been suggested as a prototype molecule for infrared laser chemistry and isotopically selective multiphoton induced dissociation. 13,14 As underlined, 15 a more detailed quantum dynamical modelling of the symmetric CF 3 chromophore absorption in the region relevant for CO 2 laser excitation is of interest for a deeper understanding of the process and a detailed rovibrational analysis could provide a realistic basis for a first step.…”

Section: Introductionmentioning

confidence: 99%

Jet-cooled diode laser spectra of CF₃Br in the 9.2 μm region and rovibrational analysis of symmetric CF₃stretching mode

Charmet

Stoppa

Toninello

et al. 2006

Phys. Chem. Chem. Phys.

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Pulsed slit-jet high resolution (up to 0.0009 cm(-1) FWHM) infrared diode laser spectra of CF(3)Br, with natural isotopic abundance, were obtained in the region around 9.2 microm at the rotational temperature of about 50 K. In addition, diode laser spectra at reduced temperature (200 K) were recorded. We present here the rovibrational analysis of the nu(1) fundamental in the range 1075-1090 cm(-1). The fine structure of many P(J) and R(J) clusters has been well resolved for the first time. The assignment of rovibrational transitions has been accomplished up to K = 27, J = 63 for CFBr and K = 33, J = 62 for CFBr. A total of 636 (CFBr) and 880 (CFBr) lines were used in the final fit and a very accurate set of molecular constants, including the quartic centrifugal distortion coefficients for the v(1) = 1 state of both the bromine isotopologues, was obtained. In addition, spectral features belonging to the nu(1) + nu(6)-nu(6) hot band were unambiguously identified and a set of spectroscopic parameters were determined.

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References

Demaison¹

Rotational and Related Constants of Diamagnetic Diatomic, Linear, and Symmetric Top Molecules

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Infrared radiofrequency double resonance in the ν1 band region of CF3Br

Cited by 12 publications

References 18 publications

The ro-vibrational analysis of thev₄fundamental band of CF₃Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

The ro-vibrational analysis of thev₄fundamental band of CF₃Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

Jet-cooled diode laser spectra of CF₃Br in the 9.2 μm region and rovibrational analysis of symmetric CF₃stretching mode

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Infrared radiofrequency double resonance in the ν1 band region of CF3Br

Cited by 12 publications

References 18 publications

The ro-vibrational analysis of thev4fundamental band of CF3Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

The ro-vibrational analysis of thev4fundamental band of CF3Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

Jet-cooled diode laser spectra of CF3Br in the 9.2 μm region and rovibrational analysis of symmetric CF3stretching mode

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The ro-vibrational analysis of thev₄fundamental band of CF₃Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

The ro-vibrational analysis of thev₄fundamental band of CF₃Br from jet-cooled diode laser and FTIR spectra in the 8.3-μm region

Jet-cooled diode laser spectra of CF₃Br in the 9.2 μm region and rovibrational analysis of symmetric CF₃stretching mode