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Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides

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Abstract

Fully relativistic four-component energy-adjusted pseudopotentials and corresponding valence basis sets have been derived for the alkaline atoms Li through Cs, treating them as one-valence electron systems. Core-valence correlation effects are accounted for by a core-polarization potential, deviations of the core-nucleus repulsion from a point charge model by a suitable correction. The results of Dirac-Hartree-Fock and configuration interaction calculations are presented for atomic properties not used in the pseudopotential adjustment, i.e. electron affinities and dipole polarizabilities, as well as for the spectroscopic constants of the ground states of the alkaline monohydrides. The analytic form of the cut-off function for the electric field in the core-polarization term and its effects on atomic and molecular properties is discussed.

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  1. Max-Planck-Institut für Physik komplexer Systeme, Dresden, Außenstelle Stuttgart, Heisenbergstr. 1, D-70569, Stuttgart, Germany

    M. Dolg

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Dolg, M. Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides. Theoret. Chim. Acta 93, 141–156 (1996). https://doi.org/10.1007/BF01113348

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  • DOI: https://doi.org/10.1007/BF01113348

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