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An analysis of core effects on shape-consistent pseudopotentials.

Emmanuel Fromager1, Laurent Maron, Christian Teichteil

  • 1Laboratoire de Physique Quantique, I.R.S.A.M.C, Université Paul Sabatier and CNRS (UMR 5626), 118, route de Narbonne, 31062 Toulouse cedex, France.

The Journal of Chemical Physics
|November 6, 2004
PubMed
Summary
This summary is machine-generated.

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New averaged relativistic pseudopotentials (AREPs) accurately include core effects for halogens. These AREPs improve calculations for atomic spectroscopy and molecular properties, demonstrating their broad applicability.

Area of Science:

  • Quantum Chemistry
  • Relativistic Effects
  • Atomic and Molecular Physics

Background:

  • Accurate relativistic pseudopotentials are crucial for heavy elements.
  • Core effects significantly influence electronic properties, especially spin-orbit splitting.
  • Previous methods often neglected or approximated core electron contributions.

Purpose of the Study:

  • Derive large-core shape-consistent averaged relativistic pseudopotentials (AREPs) for the halogen series (Cl, Br, I, At).
  • Investigate and quantify the impact of core effects on electronic structure and properties.
  • Validate the transferability of these AREPs to atomic and molecular systems.

Main Methods:

  • Developed AREPs incorporating core effects for halogens.
  • Employed perturbation analysis within all-electron four-component atomic reference calculations.

Related Experiment Videos

  • Utilized configuration interaction with the GRASP code to include core effects.
  • Calculated atomic spectroscopy and halogen dimer equilibrium distances.

    • Main Results:

    • Demonstrated the significant influence of core effects on spin-orbit splitting in halogens and alkali atoms.
    • AREPs derived at the Dirac-Coulomb-Fock level showed excellent agreement with experimental data for atomic spectroscopy and molecular geometries.
    • Core effects were successfully transferred to averaged orbital one-electron energies, modifying the AREPs.
    • Validated the accuracy of the modified AREPs for atomic excited states and molecular calculations.

    Conclusions:

    • Including core effects directly in shape-consistent AREPs is valid and essential for accuracy.
    • The developed AREPs provide reliable results for both atomic and molecular properties.
    • This approach enhances the predictive power of relativistic quantum chemical calculations for halogen systems.