Modeling of interaction induced polarizability of H-H, numerical analysis.

The main effort in this study is focused on devising a numerical model procedure capable of providing reliable values of collisionally induced microscopic properties of importance in processes of light radiation interactions with molecular media. Special attention is devoted to the anisotropic polarizability of the weakly bound H-H compounds, although broader applicability of the routines proposed is anticipated as well. To this end, Cartesian components of the collision-induced anisotropic polarizability, Δα , are obtained for the L- (linear, 0°), S- (45°), and T-shape (90°) configurations of the supermolecular systems.

Effects of anisotropic interaction-induced properties of hydrogen-rare gas compounds on rototranslational Raman scattering spectra: Comprehensive theoretical and numerical analysis.

A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H2-Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component's dependence on the H2-Rg geometry.

Intermolecular polarizabilities in H2-rare-gas mixtures (H2-He, Ne, Ar, Kr, Xe): insight from collisional isotropic spectral properties.

The report presents results of theoretical and numerical analysis of the electrical properties related to the isotropic part of the polarizability induced by interactions within compounds built up of a hydrogen H2 molecule and a set of noble gas atoms, Rg, ranging from the least massive helium up to the heaviest xenon perturber. The Cartesian components of the collisional polarizabilities of the H2-Rg systems are found by means of the quantum chemistry methods and their dependence on the intermolecular distance is determined. On the basis of these data, the spherical, symmetry adapted components of the trace polarizability are derived in order to provide data sets that are convenient for evaluating collisional spectral profiles of the isotropic polarized part of light scattered by the H2-Rg mixtures.

Morphology of collisional nonlinear spectra in H2-Kr and H2-Xe mixtures.

This article reports new results of theoretical and numerical studies of spectral features of the collision-induced hyper-Rayleigh light scattered in dihydrogen-noble gas (H2-Rg) mixtures. The most massive and polarizable scattering supermolecules with Rg = Kr and Xe have been added to the previously considered systems in order to gain a more complete insight into the evolution of the spectral properties. The symmetry adapted components of the first collisional hyperpolarizabilities are obtained by means of the quantum chemistry numerical routines supplemented with appropriate theoretical methods.

Asymptotic multipolar expansion of collision-induced properties.

The collision-induced (CI) dipole moment, CI polarizability, and CI hyperpolarizability are considered for three H(2)-rare gas (Rg) pairs (Rg = He, Ne, Ar). In this study, the symmetry-adapted (SA) components, the projection of the CI dipole, polarizability, and hyperpolarizability on an appropriately tailored set of spherical harmonics are calculated. A set of equations for the respective SA components is derived.

Collision-induced hyper-Rayleigh spectrum of H(2)-Ar gas mixture.

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.

Moments of hyper-Rayleigh spectra of selected rare gas mixtures.

In this work we have analyzed spectral moments characterizing properties of the collisionally hyper-Rayleigh scattered light. This is a supplementary study undertaken in order to complete the series of our previously published papers on the collisional hyper-Rayleigh scattering spectral profiles. In order to evaluate the moments we have extended the theory so that it could embrace the (hyper)polarizabilities of higher rank.