Experimental line broadening and line shift coefficients of the acetylene ν1+ν3 band pressurized by hydrogen and deuterium and comparison with calculations

Thibault, Franck; Fuller, E.P.; Grabow, Kathleen; Hardwick, J. L.; Marcus, C.; Marston, D. S.; Robertson, Lily A.; Senning, Eric N.; Stoffel, M.; Wiser, R. S.

doi:10.1016/j.jms.2009.01.011

Cited by 18 publications

(13 citation statements)

References 27 publications

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“…It is widely accepted in the literature that pressure-broadening coefficients in this system are vibrationally independent. However, there is a discrepancy between the ν 1 þ ν 3 data from Thibault et al [109] and the ν 5 data (e.g. Blass and Chin [105], Bouanich et al [106], Lambot et al [107]) suggesting a vibrational dependence.…”

Section: Hmentioning

confidence: 93%

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H 2 , He, and CO 2 line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO 2 , NH 3 , HF, HCl, OCS and C 2 H 2

Wilzewski

Gordon

Kochanov

et al. 2016

Journal of Quantitative Spectroscopy and Radiative Transfer

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Section: Hmentioning

confidence: 93%

“…The C 2 H 2 -H 2 system has previously been studied in Refs. [103][104][105][106][107][108][109][110][111][112][113].…”

Section: Hmentioning

confidence: 99%

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H 2 , He, and CO 2 line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO 2 , NH 3 , HF, HCl, OCS and C 2 H 2

Wilzewski

Gordon

Kochanov

et al. 2016

Journal of Quantitative Spectroscopy and Radiative Transfer

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“…To our knowledge, theories that include such refinments were developed for simple molecular systems, and in any case not for non-linear molecules like methane as the absorber. Anyway, it seems that practical calculations are only tractable for linear molecules up to now [90][91][92][93][94]. Further investigations on these points are obviously needed.…”

Section: Collision Dynamicsmentioning

confidence: 99%

Line broadening coefficient calculations for methane perturbed by nitrogen

Gabard¹,

Boudon²

2010

Journal of Quantitative Spectroscopy and Radiative Transfer

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We report semiclassical line broadening calculations for methane perturbed by nitrogen at room temperature. For this, we have developed a symmetrized version of the Robert and Bonamy theory. The interaction potential was built from electrostatic (octopole and hexadecapole for methane, quadrupole for nitrogen) and atom-atom contributions. The relative (classical) trajectories of the molecules were computed in the frame of the usual parabolic model, through analytical formula. High orders of developments had to be used for the short range molecular interactions. As a consequence, a combination of symbolic computation and source code generation was employed to implement practical calculations. We have compared our calculations to the most recent experimental data available in the ν 4 band, the ν 3 band and the octad spectral region of methane.

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“…Since CC or CS computations of pressure broadening cross-sections are very scarce [21][22][23]29,30,32,[41][42][43][44][45][46] for the case of two linear molecules, this appendix recalls a few formulae. Following Ben-Reuven [27] and later on Coombe et al [31], Green [32] and Monchick et al [33], the internal motion of the active molecule is disentangled from the bath.…”

Section: Discussionmentioning

confidence: 99%

An experimental and theoretical study of nitrogen-broadened acetylene lines

Thibault

Martínez

Bermejo

et al. 2014

Journal of Quantitative Spectroscopy and Radiative Transfer

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a b s t r a c tWe present experimental nitrogen-broadening coefficients derived from Voigt profiles of isotropic Raman Q-lines measured in the ν 2 band of acetylene (C 2 H 2 ) at 150 K and 298 K, and compare them to theoretical values obtained through calculations that were carried out specifically for this work. Namely, full classical calculations based on Gordon's approach, two kinds of semi-classical calculations based on Robert-Bonamy method as well as full quantum dynamical calculations were performed. All the computations employed exactly the same ab initio potential energy surface for the C 2 H 2 -N 2 system which is, to our knowledge, the most realistic, accurate and up-to-date one. The resulting calculated collisional half-widths are in good agreement with the experimental ones only for the full classical and quantum dynamical methods. In addition, we have performed similar calculations for IR absorption lines and compared the results to bibliographic values. Results obtained with the full classical method are again in good agreement with the available room temperature experimental data. The quantum dynamical closecoupling calculations are too time consuming to provide a complete set of values and therefore have been performed only for the R(0) line of C 2 H 2 . The broadening coefficient obtained for this line at 173 K and 297 K also compares quite well with the available experimental data. The traditional Robert-Bonamy semi-classical formalism, however, strongly overestimates the values of half-width for both Q-and R-lines. The refined semiclassical Robert-Bonamy method, first proposed for the calculations of pressure broadening coefficients of isotropic Raman lines, is also used for IR lines. By using this improved model that takes into account effects from line coupling, the calculated semi-classical widths are significantly reduced and closer to the measured ones.

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Experimental line broadening and line shift coefficients of the acetylene ν1+ν3 band pressurized by hydrogen and deuterium and comparison with calculations

Cited by 18 publications

References 27 publications

H 2 , He, and CO 2 line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO 2 , NH 3 , HF, HCl, OCS and C 2 H 2

H 2 , He, and CO 2 line-broadening coefficients, pressure shifts and temperature-dependence exponents for the HITRAN database. Part 1: SO 2 , NH 3 , HF, HCl, OCS and C 2 H 2

Line broadening coefficient calculations for methane perturbed by nitrogen

An experimental and theoretical study of nitrogen-broadened acetylene lines

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