First principles transport coefficients and reaction rates of Ar{sub 2}{sup +} ions in argon for cold plasma jet modeling
- Laboratoire Plasma et Conversion d’Energie, LAPLACE and UMR5213 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex (France)
- Center of Excellence IT4Innovations and Department of Applied Mathematics, VSB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava (Czech Republic)
- Laboratoire de Chimie et de Physique Quantiques, IRSAMC and UMR5626 du CNRS, Université de Toulouse, UPS, 118 route de Narbonne, 31062 Toulouse Cedex (France)
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 Ar{sub 2}{sup +} 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 Ar{sub 2}{sup +} 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 Ar{sub 2}{sup +}/Ar collisions is also provided.
- OSTI ID:
- 22436550
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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