Experimental and theoretical CO2-Ar pressure-broadening cross sections and their temperature dependence

F. Thibault; B. Calil; J. Buldyreva; M. Chrysos; J. M. Hartmann; J. P. Bouanich

doi:10.1039/b103625b

Experimental and theoretical CO₂-Ar pressure-broadening cross sections and their temperature dependence

F. Thibault
, B. Calil
, J. Buldyreva
, M. Chrysos
, J. M. Hartmann
, J. P. Bouanich

Research output: Contribution to journal › Article › peer-review

Abstract

Line broadening coefficients of the CO₂-Ar fundamental ν₃ band are obtained experimentally and theoretically for temperatures from 120 to 765 K. The experimental results are obtained by Fourier-transform infrared spectroscopy. Theoretical values are provided via quantum-mechanical (close coupling and coupled states) approaches as well as semiclassical (improved Smith-Giraud-Cooper and Robert-Bonamy) methods. The most up-to-date CO₂-Ar ab initio intermolecular potential (J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche and R. J. Wheatley, J. Chem. Phys., 1996, 105, 9130) is employed for all calculations. For all the temperatures probed, theoretical values are found to be in a rather good agreement with experiment. In addition, the Raman Q(j) line broadening coefficients and the application of the random phase approximation are presented.

Original language	English
Pages (from-to)	3924-3933
Number of pages	10
Journal	Physical Chemistry Chemical Physics
Volume	3
Issue number	18
DOIs	https://doi.org/10.1039/b103625b
Publication status	Published - 1 Jan 2001

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title = "Experimental and theoretical CO2-Ar pressure-broadening cross sections and their temperature dependence",

abstract = "Line broadening coefficients of the CO2-Ar fundamental ν3 band are obtained experimentally and theoretically for temperatures from 120 to 765 K. The experimental results are obtained by Fourier-transform infrared spectroscopy. Theoretical values are provided via quantum-mechanical (close coupling and coupled states) approaches as well as semiclassical (improved Smith-Giraud-Cooper and Robert-Bonamy) methods. The most up-to-date CO2-Ar ab initio intermolecular potential (J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche and R. J. Wheatley, J. Chem. Phys., 1996, 105, 9130) is employed for all calculations. For all the temperatures probed, theoretical values are found to be in a rather good agreement with experiment. In addition, the Raman Q(j) line broadening coefficients and the application of the random phase approximation are presented.",

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T1 - Experimental and theoretical CO2-Ar pressure-broadening cross sections and their temperature dependence

AU - Thibault, F.

AU - Calil, B.

AU - Buldyreva, J.

AU - Chrysos, M.

AU - Hartmann, J. M.

AU - Bouanich, J. P.

PY - 2001/1/1

Y1 - 2001/1/1

N2 - Line broadening coefficients of the CO2-Ar fundamental ν3 band are obtained experimentally and theoretically for temperatures from 120 to 765 K. The experimental results are obtained by Fourier-transform infrared spectroscopy. Theoretical values are provided via quantum-mechanical (close coupling and coupled states) approaches as well as semiclassical (improved Smith-Giraud-Cooper and Robert-Bonamy) methods. The most up-to-date CO2-Ar ab initio intermolecular potential (J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche and R. J. Wheatley, J. Chem. Phys., 1996, 105, 9130) is employed for all calculations. For all the temperatures probed, theoretical values are found to be in a rather good agreement with experiment. In addition, the Raman Q(j) line broadening coefficients and the application of the random phase approximation are presented.

AB - Line broadening coefficients of the CO2-Ar fundamental ν3 band are obtained experimentally and theoretically for temperatures from 120 to 765 K. The experimental results are obtained by Fourier-transform infrared spectroscopy. Theoretical values are provided via quantum-mechanical (close coupling and coupled states) approaches as well as semiclassical (improved Smith-Giraud-Cooper and Robert-Bonamy) methods. The most up-to-date CO2-Ar ab initio intermolecular potential (J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche and R. J. Wheatley, J. Chem. Phys., 1996, 105, 9130) is employed for all calculations. For all the temperatures probed, theoretical values are found to be in a rather good agreement with experiment. In addition, the Raman Q(j) line broadening coefficients and the application of the random phase approximation are presented.

U2 - 10.1039/b103625b

DO - 10.1039/b103625b

M3 - Article

AN - SCOPUS:0034814659

SN - 1463-9076

VL - 3

SP - 3924

EP - 3933

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 18

ER -

Experimental and theoretical CO2-Ar pressure-broadening cross sections and their temperature dependence

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Experimental and theoretical CO₂-Ar pressure-broadening cross sections and their temperature dependence