Ionization potentials and electron affinities of Rg, Cn, Nh, and Fl superheavy elements

TL;DR

This paper provides highly accurate calculations of ionization potentials and electron affinities for superheavy elements Rg, Cn, Nh, and Fl using advanced relativistic quantum chemistry methods, including QED corrections.

Contribution

It applies a comprehensive relativistic coupled-cluster approach with QED corrections to superheavy elements, improving the accuracy of their ionization and electron affinity data.

Findings

Triple-amplitude contributions are significant for most quantities.

Results are within 0.10 eV uncertainty.

Breit and QED corrections are effectively incorporated.

Abstract

The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with nonperturbative single (S), double (D), and triple (T) cluster amplitudes (FS-CCSDT). For the most of considered quantities, the triple-amplitude contributions turn out to be important. The Breit and frequency-dependent Breit corrections are evaluated by means of the configuration-interaction method. The quantum-electrodynamics corrections to the IPs and EAs are taken into account within the model-QED-operator approach. The obtained results are within 0.10 eV uncertainty.