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Related Experiment Videos

Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to

Michael Filatov1, Dieter Cremer

  • 1Department of Chemistry, Göteborg University, Kemigården 3, S-41296 Göteborg, Sweden. filatov@theoc.gu.se

The Journal of Chemical Physics
|September 16, 2004
PubMed
Summary

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A new algorithm using the infinite-order regular approximation (IORA) calculates accurate relativistic hyperfine structure (HFS) constants for atoms and radicals. This method highlights the crucial role of relativistic corrections in these calculations.

Area of Science:

  • Quantum Chemistry
  • Atomic and Molecular Physics
  • Relativistic Calculations

Background:

  • Accurate calculation of isotropic hyperfine structure (HFS) constants is essential for understanding atomic and molecular properties.
  • Relativistic effects become significant for heavier elements and can impact HFS values.

Purpose of the Study:

  • To develop a novel algorithm for calculating relativistically corrected isotropic HFS constants.
  • To apply and validate this method across a range of atoms and molecular radicals.

Main Methods:

  • Utilized the infinite-order regular approximation (IORA) and IORA with modified metric (IORAmm).
  • Employed stepwise theoretical improvements, including Hartree-Fock, second-order Møller-Plesset theory, and quadratic configuration interaction with single and double excitations.

Related Experiment Videos

  • Applied the algorithm to alkali atoms (Li-Fr), coinage metals (Cu, Ag, Au), Hg(+) ion, and mercury-containing radicals (HgH, HgCH3, HgCN, HgF).

    • Main Results:

    • Achieved high accuracy in calculated isotropic HFS constants for all studied systems.
    • Demonstrated the significant impact of relativistic corrections on HFS constants.
    • Validated the developed algorithm for diverse atomic and molecular radical species.

    Conclusions:

    • The IORA-based algorithm provides a reliable method for accurate relativistic HFS constant calculations.
    • Relativistic effects are indispensable for precise HFS predictions, especially for heavy elements.
    • The study offers valuable data for atoms and mercury-containing radicals.