Example: broadening of radiation lines in atmosphere of Xe

Detailed information on the spectral contours of the metal atom radiation lines is necessary for modeling radiation transport in complex three-dimensional, non-isothermal, high-pressure plasma systems, such as high-intensity discharge lamps.

The parameters of spectral contours of five most intensive radiation lines of In in an Xe atmosphere, important from the viewpoint of the radiation transport problem, were evaluated. These are effective differences in the van der Waals coefficients determining impact and quasi-static parts of the contour and the red wing contour cutting wavelength shifts. This was done using the simple and universal approach developed in Kintech Lab based on the existing theories of line broadening (see review by N.Allard, J.Kielkopf, Rev. Mod. Phys., 54, 1103 (1982)). The required potential curves for the ground and excited electronic states of the In-Xe quasi-molecule were evaluated in Kintech Lab within the framework of the spin-orbit many-configurational quasi-degenerated perturbation theory technique implemented into the GAMESS US quantum chemical package. The calculated potential curves of the In-Xe electronic states correlating with the lower In state 5p 2P3/2 and with the upper In state 6s 2S1/2 of the strong radiation transition 6s(2S1/2)-> 5p(2P3/2) are shown in the left and right figures (r is internuclear distance, W is absolute value of the total electronic angular momentum on the internuclear axis). The evaluated line broadening parameters corresponding to this transition are as follows: dC6/ћ=1.4 *10–30 cm6/s, dlcut=4.27*10–8 cm.

The results of the above study demonstrate that Kintech Lab expertise in quantum chemistry and line broadening theory allows one to obtain quantitative information on practically important complicated line broadening process for which both experimental and theoretical data are lacking.

Calculated potential curve of the In-Xe electronic state with Omega=3/2 correlating with the In state 5p 2P3/2.
Calculated potential curve of the In-Xe electronic state with Omega=1/2 correlating with the In state 6s 2S1/2.

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