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Related Experiment Video

Updated: Oct 5, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Atomic isotropic hyperfine properties for first row elements (B-F) revisited.

David Feller1, John F Stanton2, Ernest R Davidson3

  • 1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA and University of Alabama, Tuscaloosa, Alabama 35487-0336, USA.

The Journal of Chemical Physics
|January 23, 2022
PubMed
Summary
This summary is machine-generated.

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This study calculated high-quality isotropic hyperfine properties for first-row elements (Boron to Fluorine). The results show excellent agreement with experimental data, offering insights into electronic structure calculations.

Area of Science:

  • Quantum Chemistry
  • Atomic Physics
  • Computational Chemistry

Background:

  • Accurate calculation of isotropic hyperfine properties is crucial for understanding electronic structure.
  • First-row elements present challenges for theoretical calculations due to their complex electronic configurations.

Purpose of the Study:

  • To compute benchmark-quality isotropic hyperfine properties for first-row elements (Boron to Fluorine).
  • To assess the accuracy of a systematic composite theoretical approach for these properties.
  • To investigate the relationship between spin densities and atomic number.

Main Methods:

  • Employed a systematic composite approach combining advanced correlation consistent basis sets (up to aug-cc-pCV8Z).
  • Utilized configuration interaction and coupled cluster theory methods.

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Last Updated: Oct 5, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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  • Calculated nonrelativistic values for isotropic hyperfine properties.

    • Main Results:

    • Achieved benchmark quality isotropic hyperfine properties for B, C, N, O, and F.
    • Obtained excellent agreement between calculated and available experimental values.
    • Observed a quadratic scaling of spin densities with atomic number (Z).

    Conclusions:

    • The systematic composite approach provides highly accurate isotropic hyperfine properties for first-row elements.
    • The findings validate theoretical methods for describing challenging electronic properties.
    • Convergence rates can inform accuracy assessments in molecular studies.