Ionization potentials and electron affinity of oganesson

TL;DR

This paper reports highly accurate relativistic calculations of ionization potentials and electron affinity for oganesson, incorporating advanced quantum corrections and extensive parameter analysis to provide reliable predictions.

Contribution

It introduces a comprehensive computational approach combining relativistic coupled cluster methods with quantum electrodynamics corrections for the heaviest element, oganesson.

Findings

Predicted ionization potentials and electron affinity with quantified uncertainties.

Good agreement with experimental data for radon ionization potentials.

Reliable theoretical predictions for oganesson's electronic properties.

Abstract

We present high accuracy relativistic coupled cluster calculations of the first and second ionisation potentials and the electron affinity of the heaviest element in the Periodic Table, Og. The results were extrapolated to the basis set limit and augmented with the higher order excitations (up to perturbative quadruples), the Breit contribution, and the QED self energy and vacuum polarisation corrections. We have performed an extensive investigation of the effect of the various computational parameters on the calculated properties, which allowed us to assign realistic uncertainties on our predictions. Similar study on the lighter homologue of Og, Rn, yields excellent agreement with experiment for the first ionisation potential and a reliable prediction for the second ionisation potential.