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

Autor: Thibault, F., Calil, B., Buldyreva, J., Chrysos, M., Hartmann, J.-M., Bouanich, J.-P.
Zdroj: Physical Chemistry Chemical Physics (PCCP); September 19, 2001, Vol. 3 Issue: 18 p3924-3933, 10p
Abstrakt: 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 &z.italv;ia 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.
Databáze: Supplemental Index
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