Recent progress in several related research areas such as first-principles electronic-structure calculations, theory of elementary processes, kinetics, as well as continuing exponential growth in computational resources enhanced by advances in massively parallel computing have opened the possibility of directly designing kinetics mechanisms to describe chemical and light emission kinetics in such complex media as non-equilibrium reacting plasmas. Indeed state of art electronic structure methods allow sufficiently accurate non-empirical calculations of electronic energies, structure, multipole momentums, transition probabilities, and other parameters of diatomic and, with certain limitation polyatomic molecules both in the ground and electronically excited states [1]. Based on this information modern elementary processes, kinetic and discharge theories and appropriate software tools available unable theoretical description both kinetic parameters and of plasma properties. This work demonstrates the capabilities of such a multiscale multiphysics approach for the prediction of the plasma composition, emission spectrum, and power of low pressure metal halide discharge. The coordinated work of the specialists in electronic structure methods, theory of elementary processes, plasma kinetics and plasma discharge physics, and computers science is illustrated by the calculations of the emission properties of the Ar-GaI_(3) and Ar-InI_(3) systems in glow discharge. The results of calculations using Chemical Workbench computational environment [2] yield the dependencies of the electron energy balance and emission efficiency on the plasma parameters. Overviews of the key advances in the electronic structure theory, theory of elementary processes, kinetic theory, which makes this work possible, are presented as well.
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