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

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.