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arXiv · 2310.04057

Light one-electron quasi-molecular ions within the finite-basis-set method for the two-center Dirac equation

D. Solovyev·A. Anikin·A. Danilov·D. Glazov·A. Kotov
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Abstract

The electronic spectra of light one-electron quasi-molecular compounds H-H$^+$, He$^+$-He$^2+$ and He$^+$-H$^+$ are analyzed. To this end, the two-center Dirac equation is solved by the dual-kinetically balanced finite-basis-set method for axially symmetric systems termed as A-DKB. This method allows a complete relativistic consideration of these systems at fixed internuclear distances. A comparison of the obtained results with the nonrelativistic and relativistic calculations presented in the literature is performed. The advantages and disadvantages of the approach are discussed in details.

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D. Solovyev, A. Anikin, A. Danilov, D. Glazov, A. Kotov. 2023-10-06. Light one-electron quasi-molecular ions within the finite-basis-set method for the two-center Dirac equation. https://doi.org/10.1088/1402-4896%2Fad2e66

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