RCC calculation of electric dipole polarizability and correlation energy of Cn, Nh$^+$ and Og: Correlation effects from lighter to superheavy elements

TL;DR

This study employs relativistic coupled-cluster theory to accurately compute the electric dipole polarizability and correlation energies of superheavy elements Cn, Nh$^+$, and Og, analyzing trends across lighter homologs and including quantum electrodynamical effects.

Contribution

It provides the first comprehensive relativistic calculations of polarizability and correlation energies for superheavy elements, including QED corrections and trend analysis from lighter homologs.

Findings

Polarizability mainly from valence electrons in all SHEs.

Breit interaction contribution decreases from lighter to superheavy elements (except Cn and Og).

QED effects increase with atomic number Z.

Abstract

We employ a fully relativistic coupled-cluster theory to calculate the ground-state electric dipole polarizability and electron correlation energy of superheavy elements Cn, Nh$^+$ and Og. To assess the trend of electron correlation as function of $Z$, we also calculate the correlation energies for three lighter homologs--Zn, Cd and Hg; Ga$^+$, In$^+$ and Tl$^+$; Kr, Xe and Rn--for each superheavy elements. The relativistic effects and quantum electrodynamical corrections are included using the Dirac-Coulomb-Breit Hamiltonian with the corrections from the Uehling potential and the self-energy. The effects of triple excitations are considered perturbatively in the theory. Furthermore, large bases are used to test the convergence of results. Our recommended values of polarizability are in good agreement with previous theoretical results for all SHEs. From our calculations we find that the dominant contribution to polarizability is from the valence electrons in all superheavy elements. Except for Cn and Og, we observe a decreasing contribution from lighter to superheavy elements from the Breit interaction. For the corrections from the vacuum polarization and self-energy, we observe a trend of increasing contributions with $Z$. From energy calculations, we find that the second-order many-body perturbation theory overestimates the electron correlation energy for all the elements considered in this work.