Multi-property isotropic intermolecular potentials and predicted spectral lineshapes of collision-induced absorption (CIA), collision-induced light scattering (CILS) and collision-induced hyper-Rayleigh scattering (CIHR) for H2 –Ne, −Kr and −Xe

Quantum mechanical lineshapes of collision-induced absorption (CIA), collision-induced light scattering (CILS) and collision-induced hyper-Rayleigh scattering (CIHR) at room temperature (295 K) are computed for gaseous mixtures of molecular hydrogen with neon, krypton and xenon. The induced spectra are detected using theoretical values for induced dipole moment, pair-polarizability trace and anisotropy, hyper-polarizability and updated intermolecular potentials. Good agreement is observed for all spectra when the literature and the present potentials which are constructed from the transport and thermo-physical properties are used

Spectral line shapes of collision-induced light scattering (CILS) and collision-induced absorption (CIA) using isotropic intermolecular potential for H2-Ar

Quantum mechanical line shapes of collision-induced light scattering at room temperature (295 K) and collision-induced absorption at T = 195 K are computed for gaseous mixtures of molecular hydrogen and argon using theoretical values for pair-polarisability trace and anisotropy and induced dipole moments as input. Comparison with other theoretical spectra of isotropic and anisotropic light scattering and measured spectra of absorption shows satisfactory agreement, for which the uncertainty in measurement of its spectral moments is seen to be large. Ab initio models of the trace and anisotropy polarisability which reproduce the recent spectra of scattering are given. Empirical model of the dipole moment which reproduce the experimental spectra and the first three spectral moments more closely than the fundamental theory are also given. Good agreement between computed and/or experimental line shapes of both absorption and scattering is obtained when the potential model which is constructed from the transport and thermo-physical properties is used

Multiproperty empirical isotropic interatomic potentials for CH4–inert gas mixtures

An approximate empirical isotropic interatomic potentials for CH4–inert gas mixtures are developed by simultaneously fitting the Exponential-Spline-Morse-Spline-van der Waals (ESMSV) potential form to viscosity, thermal conductivity, thermal diffusion factors, diffusion coefficient, interaction second pressure virial coefficient and scattering cross-section data. Quantum mechanical lineshapes of collision-induced absorption (CIA) at different temperatures for CH4–He and at T = 87 K for CH4–Ar are computed using theoretical values for overlap, octopole and hexadecapole mechanisms and interaction potential as input. Also, the quantum mechanical lineshapes of collision-induced light scattering (CILS) for the mixtures CH4–Ar and CH4–Xe at room temperature are calculated. The spectra of scattering consist essentially of an intense, purely translational component which includes scattering due to free pairs and bound dimers, and the other is due to the induced rotational scattering. These spectra have been interpreted by means of pair-polarizability terms, which arise from a long-range dipole-induced-dipole (DID) with small dispersion corrections and a short-range interaction mechanism involving higher-order dipole–quadrupole A and dipole–octopole E multipole polarizabilities. Good agreement between computed and experimental lineshapes of both absorption and scattering is obtained when the models of potential, interaction-induced dipole and polarizability components are used

Collision-induced light scattering (CILS) and collision-induced absorption (CIA) spectra for monatomic rare gas mixtures

The isotropic and anisotropic collision-induced light scattering (CILS) for gaseous binary mixtures of neon with argon and krypton with xenon are computed using pair polarizabilities trace and anisotropy as input. Also the line shapes of collision-induced absorption (CIA) at different temperatures are determined using theoretical induced dipole moment and interatomic potential. Comparison with measured scattering and absorption spectra and literature shows a good agreement, despite the uncertainty about spectral moments. Good agreement between computed and experimental line shapes of scattering and absorption is also obtained when potential models which are constructed from the thermo-physical and transport properties are used