Collision-induced hyper-Rayleigh spectrum of H2–Ar gas mixture

The collision-induced hyper-Rayleigh (CIHR) spectra of the gaseous H2–Ar mixture are discussed in the binary regime on the basis of our ab initio computed H2–Ar collision-induced (CI) first dipole hyperpolarizability tensor Δβ(R). A method for the computation of the spherical, rotationally adapted c...

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Bibliographic Details
Published in:The Journal of chemical physics 2008-09, Vol.129 (12)
Main Authors: Bancewicz, Tadeusz, Głaz, Waldemar, Godet, Jean-Luc, Maroulis, George
Format: Article
Language:English
Subjects:
Life Sciences
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Summary:The collision-induced hyper-Rayleigh (CIHR) spectra of the gaseous H2–Ar mixture are discussed in the binary regime on the basis of our ab initio computed H2–Ar collision-induced (CI) first dipole hyperpolarizability tensor Δβ(R). A method for the computation of the spherical, rotationally adapted components ΔβλL(s,K)(R) of Δβ(R) needed for spectroscopic line shape analysis is proposed. Both the vector and the septor parts of the H2–Ar CIHR spectrum are evaluated at room (T=295 K) temperature. The spectra are calculated assuming the full quantum computations based on the Schrödinger equation of the relative translational motion of H2–Ar as well as semiclassical methods (classical trajectory approach and Birnbaum–Cohen model translational profiles). The H2–Ar pair CIHR septor spectrum has been found stronger than the vector one.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2981042