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

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

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

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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.

Original languageEnglish
Title of host publicationNew Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
EditorsMonika Musial, Philip E. Hoggan
Number of pages17
ISBN (Print)9780128235461
Publication statusPublished - 2021

Publication series

NameAdvances in Quantum Chemistry
ISSN (Print)0065-3276


  • Couple cluster theory
  • Electron affinity
  • Ionization potential
  • Oganesson
  • Relativistic methods
  • Superheavy elements

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