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  Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

Jerabek, P., Smits, O. R., Mewes, J.-M., Peterson, K. A., & Schwerdtfeger, P. (2019). Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. The Journal of Physical Chemistry A, 123(19), 4201-4211. doi:10.1021/acs.jpca.9b01947.

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 Urheber:
Jerabek, Paul1, Autor           
Smits, Odile R.2, Autor
Mewes, Jan-Michael2, Autor
Peterson, Kirk A.3, Autor
Schwerdtfeger, Peter2, Autor
Affiliations:
1Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
2Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0632 Auckland, New Zealand, ou_persistent22              
3Department of Chemistry, Washington State University, Pullman, Washington 99164, United States, ou_persistent22              

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 Zusammenfassung: Many-body potentials up to fourth order are constructed using nonrelativistic, scalar-relativistic, and relativistic coupled-cluster theory to accurately describe the interaction between superheavy oganesson atoms. The obtained distance-dependent energy values were fitted to extended two-body Lennard-Jones and three-body Axilrod–Teller–Muto potentials, with the fourth-order term treated through a classical long-range Drude dipole interaction model. From these interaction potentials, spectroscopic constants for the oganesson dimer and solid-state properties were obtained. Furthermore, these high-level results are compared to scalar-relativistic and two-component plane-wave DFT calculations based on a tailor-made projector augmented wave pseudopotential (PAW-PP) and newly derived parameters for Grimme’s dispersion correction. It is shown that the functionals PBE-D3(BJ), PBEsol, and in particular SCAN provide excellent agreement with the many-body reference for solid oganesson. Finally, the results for oganesson are compared and related to the lighter rare gas elements, and periodic trends are discussed.

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Sprache(n): eng - English
 Datum: 2019-02-282019-04-242019-05-16
 Publikationsstatus: Erschienen
 Seiten: 11
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/acs.jpca.9b01947
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry A
  Andere : J. Phys. Chem. A
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Columbus, OH : American Chemical Society
Seiten: - Band / Heft: 123 (19) Artikelnummer: - Start- / Endseite: 4201 - 4211 Identifikator: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4