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

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

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

7 Citaten (Scopus)
57 Downloads (Pure)

Samenvatting

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.

Originele taal-2English
TitelNew Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
RedacteurenMonika Musial, Philip E. Hoggan
UitgeverijACADEMIC PRESS INC ELSEVIER SCIENCE
Pagina's107-123
Aantal pagina's17
ISBN van geprinte versie9780128235461
DOI's
StatusPublished - 2021

Publicatie series

NaamAdvances in Quantum Chemistry
Volume83
ISSN van geprinte versie0065-3276

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