The collision-induced hyper-Rayleigh (CIHR) spectra of the gaseous H(2)-Ar mixture are discussed in the binary regime on the basis of our ab initio computed H(2)-Ar collision-induced (CI) first dipole hyperpolarizability tensor Deltabeta(R). A method for the computation of the spherical, rotationally adapted components Deltabeta(lambdaL) ((s,K))(R) of Deltabeta(R) needed for spectroscopic line shape analysis is proposed. Both the vector and the septor parts of the H(2)-Ar CIHR spectrum are evaluated at room (T=295 K) temperature. The spectra are calculated assuming the full quantum computations based on the Schrodinger equation of the relative translational motion of H(2)-Ar as well as semiclassical methods (classical trajectory approach and Birnbaum-Cohen model translational profiles). The H(2)-Ar pair CIHR septor spectrum has been found stronger than the vector one.
The collision-induced ͑CI͒ first hyperpolarizability tensor for the He-Ne pair composed of the lightest noble gas elements has been obtained on the grounds of an ab initio method as a function of the interatomic distance R. Collision-induced hyper-Rayleigh ͑CIHR͒ spectra scattered in mixtures of such atoms at temperatures of 95 and 295 K are computed in absolute units both quantum mechanically and classically for the frequency shifts up to 1000 cm −1 . The spectral features of the CIHR profiles due to the vector b 1 and septor b 3 parts of the hyperpolarizability tensor are discussed. The quantum character of computed spectra, especially significant at lower temperatures, has been found out. The integrated intensities of the spectra have been evaluated and used as a criterion of the reliability of the computed profiles. The frequency-dependent depolarization ratio of the CIHR spectra was evaluated and discussed. The properties of the resulting HR profiles have been compared with the depolarized CI Rayleigh spectrum of the He-Ne pair.
Moments of hyper-Rayleigh spectra of selected rare gas mixturesHyper-Rayleigh binary collisional spectra for a Ne-Ar gaseous system are computed within the frequency range up to 500 cm Ϫ1 with four new ab initio hyperpolarizability models used. The properties of the profiles as well as the depolarization ratio frequency dependence are discussed. The contributions to the spectra given by the dipolar b 1 (r) and the octopolar b 3 (r) components of the hyperpolarizability tensor and the multipolar model HR spectrum are compared.
The collision-induced rototranslational hyper-Rayleigh spectra of gaseous H(2)-He mixture are computed and discussed in the binary regime. As the input data we use our ab initio computed H(2)-He collision-induced first dipole hyperpolarizability tensor Deltabeta(R). Both the vector and the septor part of the H(2)-He hyper-Rayleigh spectra are evaluated at room temperature (T=295 K). The spectra are calculated assuming the full quantum computations based on the Schrödinger equation of the relative translational motion in the isotropic H(2)-He potential as well as using semiclassical methods.
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