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Calculation of radiation characteristics of diatomic and some triatomic molecules

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Journal of Engineering Physics and Thermophysics Aims and scope

Abstract

A mathematical model and a software package that permit calculation of the chemical composition of complex mixtures in a wide range of temperatures and densities are developed. A thermodynamic databank for a large number (about 300) of molecules and radicals up to pentatomic ones inclusive is set up. The chemical composition is determined in the approximation of local thermodynamic equilibrium. A mathematical model and a software package for calculating electron-vibration-rotation spectra of diatomic molecules are proposed. A databank of optical characteristics of molecules makes it possible to calculate spectra of about 50 of the most important molecules. The calculation is performed in the approximation of Morse potential—nonrigid rotator. A version for calculating spectra in the approximation of the Rydberg—Klein—Reese potential is also set up.

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Authors
  1. G. S. Romanov
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  2. V. I. Tolkach
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Romanov, G.S., Tolkach, V.I. Calculation of radiation characteristics of diatomic and some triatomic molecules. J Eng Phys Thermophys 72, 1047–1053 (1999). https://doi.org/10.1007/BF02699450

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  • DOI: https://doi.org/10.1007/BF02699450

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