Atomic isotropic hyperfine properties for first row elements (B-F) revisited

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.
• 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.