engleski

Time-efficient numerical simulation of diatomic molecules' emission and absorption spectra

We developed a full quantum mechanical procedure for calculating the emission and absorption spectra of diatomic molecules in dense weakly ionized plasma at high temperatures. Discrete and continuous spectrum contributions, which are the result of transitions between bound, free, and quasi-bound states of diatomic molecules were treated on the same footing. Using the stationary-phase approximation and the classical Franck-Condon principle, we developed a “semi-quantum” simulation method of the spectrum, which allows a time-efficient algorithm, suitable for use in the spectroscopic data analysis. Theoretical results we obtained were tested by comparison with experimental absorption spectra of potassium molecules at different temperatures. If accurate molecular electronic potential curves and corresponding electronic transition dipole moments are known, it is possible, by using the fast “semi-quantum” approach and comparing the obtained theoretical spectra with experimental data, to determine the temperature and number density of molecules in real time.

diatomic molecules; emission and absorption spectra; numerical simulation

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