Ionisation potentials and energy levels of ions of heavy and superheavy elements Te, I, Po, At, Lv and Ts

TL;DR

This paper presents advanced theoretical calculations of energy levels and ionisation potentials for heavy and superheavy elements, filling critical data gaps and validating methods against known lighter homologues.

Contribution

It introduces a combined computational approach to accurately predict electronic properties of superheavy elements Livermorium and Tennessine.

Findings

Calculated energy levels and ionisation potentials for superheavy elements.

Validated theoretical methods against known lighter homologues.

Provided new data for elements with limited experimental information.

Abstract

We calculate the energy levels and successive ionisation potentials (IPs) of ions of the three heaviest known Group 16 and 17 elements using a theoretical approach that combines the linearised coupled-cluster method, configuration interaction, and perturbation theory. Our calculations address critical gaps in the available data on the electronic structure of the superheavy elements livermorium (Lv) and tennessine (Ts), as well as their lighter homologues polonium (Po) and astatine (At). To assess the accuracy of our methods, we perform analogous calculations for the lighter homologues tellurium (Te) and iodine (I), for which both experimental and reliable theoretical data are available for comparison.