First principles transport coefficients and reaction rates of Ar-2(+) ions in argon for cold plasma jet modeling

Abstract

Momentum-transfer collision cross-sections and integral collision cross-sections for the collision-induced dissociation are calculated for collisions of ionized argon dimers with argon atoms using a nonadiabatic semiclassical method with the electronic Hamiltonian calculated on the fly via a diatomics-in-molecules semiempirical model as well as inverse-method modeling based on simple isotropic rigid-core potential. The collision cross-sections are then used in an optimized Monte Carlo code for evaluations of the [Math Processing Error] mobility in argon gas, longitudinal diffusion coefficient, and collision-induced dissociation rates. A thorough comparison of various theoretical calculations as well as with available experimental data on the [Math Processing Error] mobility and collision cross-sections is performed. Good agreement is found between both theoretical approaches and the experiment. Analysis of the role of inelastic processes in [Math Processing Error] /Ar collisions is also provided.