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Article Dans Une Revue Phys.Rev.A Année : 2023

High-precision solution of the Dirac equation for the hydrogen molecular ion using a basis-set expansion

Résumé

The Dirac equation for H2+ is solved numerically by expansion in a basis set of two-center exponential functions, using different kinetic balance schemes. Very high precision (27 to 32 digits) is achieved, either with the dual kinetic balance, which provides the fastest convergence, or without imposing any kinetic balance condition. An application to heavy molecular ions is also illustrated. The calculation of relativistic sum rules shows that this method gives an accurate representation of the complete Dirac spectrum, making it a promising tool for calculations of QED corrections in molecular systems.

Dates et versions

hal-04088926 , version 1 (04-05-2023)

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Hugo D Nogueira, Jean-Philippe Karr. High-precision solution of the Dirac equation for the hydrogen molecular ion using a basis-set expansion. Phys.Rev.A, 2023, 107 (4), pp.042817. ⟨10.1103/PhysRevA.107.042817⟩. ⟨hal-04088926⟩
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