Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium

TL;DR

This paper uses advanced relativistic quantum methods to calculate atomic properties of mercury and copernicium, providing insights into superheavy elements' electronic structure and chemical behavior.

Contribution

It introduces comprehensive relativistic calculations of energy levels, field shift factors, and polarizabilities for Hg and Cn, including uncertainty estimates and basis set dependence analysis.

Findings

Calculated ionization potentials and excitation energies match experimental data for Hg.

Provided theoretical predictions for properties of copernicium where experimental data is scarce.

Systematic evaluation of basis set dependence enhances the reliability of the results.

Abstract

Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties including ionization potentials (IP), excitation energies (EEs), isotope field shift factors (F), and static electric dipole polarizabilities ({\alpha}) are calculated for ground and low-lying excited states. To evaluate the theoretical accuracy, calculations for both Hg and Cn are performed, with experimental data of Hg serving as benchmarks. Furthermore, basis set dependence has been systematically evaluated in the EOM-RCC calculations, with corresponding uncertainty estimates having been provided. The calculated atomic properties could provide valuable insights into the electronic structure and chemical behavior of superheavy elements.