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Electron localizability indicators from spinor wavefunctions.

Alexey I Baranov1

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Summary
This summary is machine-generated.

Electron Localizability Indicators (ELI) reveal atomic shell structures. The ELI-D indicator, applied to 2-component wavefunctions, accurately depicts shell structures for heavy atoms.

Keywords:
Coulomb hamiltonianDiracatomic shell structureelectron localizability indicatorspinor wavefunctionszero-order regular approximation calculations

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Area of Science:

  • Quantum Chemistry
  • Atomic Physics
  • Computational Chemistry

Background:

  • Relativistic effects are crucial for heavy atoms.
  • Electron Localizability Indicators (ELI) quantify electron distribution.
  • Existing ELI methods were limited to 4-component wavefunctions.

Purpose of the Study:

  • To adapt and test electron localizability indicators for 2-component wavefunctions.
  • To investigate the ability of ELI-D to reveal atomic shell structures.
  • To compare relativistic and nonrelativistic calculations of atomic shell structures.

Main Methods:

  • Derivation of 2-component wavefunction-compatible ELI.
  • Application of six ELI flavors to Argon (Ar) and Radon (Rn) atoms.
  • Calculation of atomic shell structures for periods 4-7 atoms using ELI-D.
  • Comparison with nonrelativistic and scalar-relativistic (ZORA) calculations.

Main Results:

  • The ELI-D indicator successfully revealed atomic shell structures at a quantitative level.
  • Atomic shell structures for periods 4-7 atoms were obtained.
  • ELI-D results were compared with nonrelativistic and scalar-relativistic approximations.

Conclusions:

  • The ELI-D indicator is effective for analyzing atomic shell structures using 2-component wavefunctions.
  • This method provides accurate insights into the electronic structure of heavy elements.
  • The findings facilitate a deeper understanding of relativistic effects on atomic properties.