Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects.

We investigated the interaction (hyper)polarizability of neon-dihydrogen pairs by performing high-level ab initio calculations with atom/molecule-specific, purpose-oriented Gaussian basis sets. We obtained interaction-induced electric properties at the SCF, MP2, and CCSD levels of theory. At the CCSD level, for the T-shaped configuration, around the respective potential minimum of 6.437 a0, the interaction-induced mean first hyperpolarizability varies for 5 <  R/a0 < 10 as[Formula: see text]Again, at the CCSD level, but for the L-shaped configuration around the respective potential minimum of 6.572 a0, this property varies for 5 <  R/a0 < 10 as[Formula: see text] Graphical Abstract Interaction-induced mean dipole polarizability ([Formula: see text]) for the T-shaped configuration of H2-Ne calculated at the SCF, MP2, and CCSD levels of theory.

Binary rototranslational hyper-Rayleigh spectra of H(2)-He gas mixture.

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.

Contributions of multipolar polarizabilities to the isotropic and anisotropic light scattering induced by molecular interactions in gaseous methane.

The binary isotropic and anisotropic collision-induced light scattering spectra of gaseous methane at room temperature are analyzed in terms of a recent ab initio intermolecular potential and interaction-induced pair polarizability trace and anisotropy models, using quantum line-shapes computations. The translational spectra at relatively low frequencies are determined largely by the effects of bound and free transitions. At intermediate frequencies the spectra are sensitive to both the attractive part of the potential and the short-range part of the polarizability trace and anisotropy. The high frequency wings are discussed in terms of the collision-induced rotational Raman effect and estimates for the dipole-quadrupole polarizability A and the dipole-octopole polarizability E are obtained and checked with recent ab initio theoretical values.

Hyper-Rayleigh spectral intensities of gaseous Kr-Xe mixture.

Binary collision-induced hyper-Rayleigh (CIHR) spectra of Kr-Xe gaseous system are computed quantum mechanically and classically within the frequency range up to 380 cm(-1). The intensities are expressed in absolute units. The details of the theory developed for the CIHR spectra are given and the properties of the profiles as well as the depolarization ratio frequency dependence are discussed. The contributions to the spectra related to the vector b10(r) and the septor b30(r) components of the hyperpolarizability tensor are evaluated.