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Information × Registration Number 0302U005142, 0101U002782 , R & D reports Title The theoretical modelling of chemical composition of atmosphere of substars and the interstar substance popup.stage_title Теоретичне моделювання хімічних рівноваг у газових сумішах на основі водню та гелію Head Pedash Yu.F., Registration Date 25-03-2002 Organization Kharkov National University named after V.N.Karazin popup.description2 Subject: chemical equilibrium of the gas mixtures approaching the shells of a substars. Method of investigation: statistical mechanics and thermodynamics of multicomponent systems Goal of work: Method of calculation of chemical equilibria in gas mixtures. The method of calculation of the chemical equilibria in the gas phases through absolute activity with accounting for corrections to quantum nature of electrons and coulomb correlation (according Debay - Huckel theory) has been proposed. Appropriate computer programs were developed. Comprehensive literature search has been carried out on the up-to date literature sources covering the structure and spectroscopy of astrophysically important species. The multi-reference coupled cluster method which is based on the complete active space is formulated for calculations electronically-excited states of small molecules. Numerical results for equilibrium abundances were obtained for atmospheres and surface layers of substars for temperature intervals 1500-10000 K and mass density 0.0000001 to 0.1 g/sm3. The major ionic species responsible for electric neutrality of the systems are detected here. Area of use: Chemical equilibria studies of stars atmospheres. Technology of chemical synthesis, harmful waste utilization. Product Description popup.authors popup.nrat_date 2020-04-02 Close