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Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method

2021; Elsevier BV; Linguagem: Inglês

10.1016/bs.aiq.2021.05.007

2162-8815

Yangyang Guo, Lukáš F. Pašteka, Ephraim Eliav, Anastasia Borschevsky,

Atomic and Molecular Physics

We present high accuracy relativistic coupled cluster calculations of the first and second ionization 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 polarization 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 homolog of Og, Rn, yields excellent agreement with experiment for the first ionization potential and a reliable prediction for the second ionization potential.