Diode–Laser Jet Spectra and Analysis of the ν1 and ν4 Fundamentals of CCl3F

Snels, Marcel; D'Amico, G.; Piccarreta, Luca; Hollenstein, H.; Qüack, Martin

doi:10.1006/jmsp.2000.8241

Cited by 16 publications

(23 citation statements)

References 45 publications

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“…63 One may cite in this context the case of the similarly late achievement of the full rovibrational analysis of the 1 fundamental of CFCl 3 (the freon CFC 11), which is of less academic but much more practical interest. 64,65 The cases of fluorooxiranes and ethyleneepisulfoxides are somewhat different, as here particularly light, simple, and ring-bridged chiral molecules were constructed with the purpose of a successful analysis of the room temperature spectra at high resolution.…”

Section: Chbrclf: Chemistry High Resolution Spectroscopy and Paritymentioning

confidence: 99%

Molecular chirality and the fundamental symmetries of physics: Influence of parity violation on rovibrational frequencies and thermodynamic properties

Qüack

Stohner

2001

Chirality

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We introduce the topic of fundamental symmetries of physics in relation to molecular chirality by a brief review of the development and current status of the theory of parity violation in chiral molecules. We then discuss in some detail CHBrClF (bromochlorofluoromethane) as a test case, to which the work of André Collet has contributed importantly. For this molecule and its isotopomers, we report here the first detailed theoretical calculations of the influence of parity violation on statistical thermodynamic properties. High-quality ab initio calculations (RPA, random phase approximation, and CASSCF, complete-active-space self-consistent-field) were performed to determine the small energy difference between R- and S-enantiomers of H and D isotopomers of bromochlorofluoromethane (CHBrClF, CDBrClF), and fluorooxirane ((1)H(3)C(2)OF) introduced by the parity-violating weak interaction. Together with vibrational and rotational frequency shifts caused by parity violation, these were used to determine the statistical thermodynamic quantities from the corresponding partition functions within the separable harmonic and in part also anharmonic adiabatic approximation. Temperature-dependent equilibrium constants for the stereomutation were calculated and are discussed in relation to biochemical homochirality.

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Section: Chbrclf: Chemistry High Resolution Spectroscopy and Paritymentioning

confidence: 99%

Molecular chirality and the fundamental symmetries of physics: Influence of parity violation on rovibrational frequencies and thermodynamic properties

Qüack

Stohner

2001

Chirality

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“…Calibration and etalon spectra were recorded simultaneously with the jet spectra. The linearization and calibration procedure has been outlined in (11) and is essentially based on comparison with calibrated FTIR spectra. The absolute accuracy of this procedure is estimated to be better than 0.0004 cm −1 .…”

Section: Methodsmentioning

confidence: 99%

“…The assignment of cold supersonic jet spectra can be often gradually extended to stratospheric (200 K) and even room temperature spectra (300 K). The combination of supersonic (slit) jet expansions with Fourier transform spectrometers and diode lasers has been employed successfully in some otherwise "desperate" cases (10)(11)(12).…”

Section: Introductionmentioning

confidence: 99%

Diode Laser Jet Spectra and Analysis of the ν3 and ν8 Fundamentals of CHF2Cl

Snels¹,

D'Amico²

2001

Journal of Molecular Spectroscopy

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“…Both isotopologues are asymmetric tops belonging to the C s point group, and each possess a single plane of symmetry (CHCl) containing the a and c principal axes. Chlorodifluoromethane has nine fundamental vibrational modes; six (ν 1 -ν 6 ) are symmetric (A ) with respect to the symmetry plane, appearing as a/c-type bands in the IR, and three (ν 7 -ν 9 ) are antisymmetric (A ) with respect to the symmetry plane, corresponding to b-type bands (Snels and D'Amico, 2001). The 730-1380 cm −1 spectral range covered in the present work contains a number of strong band systems: the fundamental ν 4 ∼ 804.5 cm −1 (CH 37 ClF 2 )/809.3 cm −1 (CH 35 ClF 2 ) (Ross et al, 1989) in Fermi resonance with the overtone 2ν 6 ∼ 820.9 (CH 37 ClF 2 )/829.1 (CH 35 ClF 2 ) (Ross et al, 1989), and Coriolis-coupled doublets ν 3 ∼ 1108.7 cm −1 and ν 8 ∼ 1127.1 cm −1 (CH 37 ClF 2 )/1127.3 cm −1 (CH 35 ClF 2 ) (Snels and D'Amico, 2001), and ν 2 ∼ 1312.9 cm −1 (CH 37 ClF 2 )/1313.1 (CH 35 ClF 2 ) and ν 7 ∼ 1351.7 cm −1 (Thompson et al, 2002).…”

Section: Previous Quantitative Spectroscopic Measurements Of Chlorodimentioning

confidence: 99%

New and improved infrared absorption cross sections for chlorodifluoromethane (HCFC-22)

Harrison

2016

Atmos. Meas. Tech.

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Abstract. The most widely used hydrochlorofluorocarbon (HCFC) commercially since the 1930s has been chlorodifluoromethane, or HCFC-22, which has the undesirable effect of depleting stratospheric ozone. As this molecule is currently being phased out under the Montreal Protocol, monitoring its concentration profiles using infrared sounders crucially requires accurate laboratory spectroscopic data. This work describes new high-resolution infrared absorption cross sections of chlorodifluoromethane over the spectral range 730-1380 cm −1 , determined from spectra recorded using a high-resolution Fourier transform spectrometer (Bruker IFS 125HR) and a 26 cm pathlength cell. Spectra of chlorodifluoromethane/dry synthetic air mixtures were recorded at resolutions between 0.01 and 0.03 cm −1 (calculated as 0.9/MOPD; MOPD denotes the maximum optical path difference) over a range of temperatures and pressures appropriate for atmospheric conditions. This new cross-section dataset improves upon the one currently available in the HITRAN (HIgh-resolution TRANsmission) and GEISA (Gestion et Etude des Informations Spectroscopiques Atmosphériques) databases; in particular it provides coverage over a wider range of pressures and temperatures, has more accurate wavenumber scales, more consistent integrated band intensities, improved signalto-noise, is free of channel fringing, and additionally covers the ν 2 and ν 7 bands.

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Diode–Laser Jet Spectra and Analysis of the ν1 and ν4 Fundamentals of CCl3F

Cited by 16 publications

References 45 publications

Molecular chirality and the fundamental symmetries of physics: Influence of parity violation on rovibrational frequencies and thermodynamic properties

Molecular chirality and the fundamental symmetries of physics: Influence of parity violation on rovibrational frequencies and thermodynamic properties

Diode Laser Jet Spectra and Analysis of the ν3 and ν8 Fundamentals of CHF2Cl

New and improved infrared absorption cross sections for chlorodifluoromethane (HCFC-22)

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