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Relativistic and electron-correlation effects in static dipole polarizabilities for group 12 elements.

YingXing Cheng1

  • 1Institute of Applied Analysis and Numerical Simulation, University of Stuttgart, Pfaffenwaldring 57, Stuttgart, 70569, Germany. yingxing.cheng@mathematik.uni-stuttgart.de.

Physical Chemistry Chemical Physics : PCCP
|January 27, 2025
PubMed
Summary

We calculated static dipole polarizabilities for Group 12 elements using advanced relativistic coupled-cluster methods. Our precise values for Zn, Cd, Hg, and Cn agree well with existing data, refining uncertainties for Cd and Cn.

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Area of Science:

  • Theoretical Chemistry
  • Atomic Physics
  • Quantum Chemistry

Background:

  • Static dipole polarizability is a crucial property for understanding atomic response to electric fields.
  • Accurate calculations for Group 12 elements are essential due to relativistic effects.

Purpose of the Study:

  • To perform comprehensive calculations of static dipole polarizabilities for Group 12 elements (Zn, Cd, Hg, Cn).
  • To systematically investigate the impact of various relativistic effects on polarizability.
  • To provide highly accurate polarizability values with reduced uncertainties.

Main Methods:

  • Utilized the finite-field approach combined with relativistic coupled-cluster methods.
  • Included single, double, and perturbative triple excitations for electron correlation.
  • Investigated scalar-relativistic, spin-orbit coupling (SOC), and fully relativistic Dirac-Coulomb contributions.

Main Results:

  • Recommended polarizability values: Zn (37.95 ± 0.77 a.u.), Cd (45.68 ± 1.21 a.u.), Hg (34.04 ± 0.68 a.u.), Cn (27.92 ± 0.28 a.u.).
  • Results show excellent agreement with the 2018 Table of static dipole polarizabilities.
  • Scalar-relativistic effects were found to be dominant, while SOC contributions were negligible.

Conclusions:

  • The study provides accurate static dipole polarizabilities for Group 12 elements.
  • Electron correlation plays a critical role across different relativistic regimes.
  • The findings refine existing data and highlight the importance of relativistic calculations.