Shifting and broadening in the fundamental band of CO highly diluted in He and Ar: A comparison with theory

Luo, Caiyan; Wehr, Richard; Drummond, J. R.; May, A. D.; Thibault, Franck; Boissoles, J.; Launay, Jean–Michel; Boulet, C.; Bouanich, Jean-Pierre; Hartmann, J.‐M.

doi:10.1063/1.1383049

Cited by 62 publications

(74 citation statements)

References 33 publications

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“…(26)). More recently Duggan et al (27), Sinclair et al (28), and Luo et al (29) reported precise analysis of CO lineshapes in the (1-0) band broadened by Ar and He at room temperature taking into account narrowing effects. The first attempt to justify experimentally the choice between a soft or hard collision model was done by Henry et al (26) by analyzing an absorption line of CO in a mixture with buffer gases of different masses from He to Xe at low pressures and at room temperature.…”

Section: Introductionmentioning

confidence: 97%

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Henry

Claveau

Valentin

et al. 2002

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 97%

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Henry

Claveau

Valentin

et al. 2002

Journal of Molecular Spectroscopy

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“…15 It must be stressed that these shifts are not directly observable quantities; for a proper discussion of observable shifts of rovibrational CO lines, see Ref. 33. In conjunction with the contours of Fig.…”

Section: A Computational Detailsmentioning

confidence: 99%

“…However, the comparison of theory and experiment in Ref. 33 is incomplete, since calculation of the symmetric component, and therefore of the total line shift, requires a three-dimensional IPES. Consequently, we compute in this paper the three-dimensional Ar-CO IPES using the CCSD͑T͒ model with a basis set selected from very strict convergence criteria.…”

Section: Introductionmentioning

confidence: 99%

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Pedersen

Cacheiro

Fernández

et al. 2002

The Journal of Chemical Physics

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The first three-dimensional ab initio intermolecular potential energy surface of the Ar-CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta ͑aug-cc-pVQZ͒ basis set extended with a (3s3 p2d1 f 1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm Ϫ1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of higher-lying states. The experimental transitions are reproduced with a root-mean-square error of 0.13 cm Ϫ1 , excluding states observed around 25 cm Ϫ1 above the ground state. The latter states are at variance with the experimentally deduced ordering.

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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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Shifting and broadening in the fundamental band of CO highly diluted in He and Ar: A comparison with theory

Abstract: International audienc

Cited by 62 publications

References 33 publications

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Confinement Narrowing of the R(0) Line in the 13CO Fundamental Band Broadened by Helium from Room Temperature down to 40 K

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Line broadening coefficient calculations for methane perturbed by nitrogen

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