Transport and relaxation cross sections for He–N2 mixtures: A test of a multiproperty interaction

Abstract

Full quantum calculations of several transport and relaxation cross sections have been carried out for the title system, using the multiproperty potential energy surface obtained earlier by Gianturco et al. [Chem. Phys. 109, 417 (1986)] which has been recently shown to be one of the most reliable descriptions of the He–N2 interaction. A rigorous close coupling (CC) treatment of the scattering problem turns out to be the only realistic choice for evaluating viscomagnetic relaxation data and for anisotropy-dependent nonequilibrium properties. A comparison of the present calculations with classical trajectory (CT) estimates is carried out for several transport cross sections as function of both the collision energy and the temperature of the mixture. It is clearly shown by the present results that classical treatments markedly differ from the quantum calculations at collision energies which are comparable with the average well depth of the chosen interaction. On the other hand, CT and CC values are nearly coincident at higher collision energies for all the computed properties. Thus, their combined use in evaluating the temperature dependence of diffusion and viscosity coefficients reveals the high quality of the present multiproperty interaction vis à vis the experimental findings examined in this work.