Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
Zur Ablage hinzufügen
  Lokale TagsFreigabegeschichteDetailsÜbersicht

Freigegeben
Zeitschriftenartikel

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

MPG-Autoren
/persons/resource/persons238155

Jerabek,  Paul
Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Externe Ressourcen
Es sind keine externen Ressourcen hinterlegt
Volltexte (beschränkter Zugriff)
Für Ihren IP-Bereich sind aktuell keine Volltexte freigegeben.
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte in PuRe verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

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.


Zitierlink: https://hdl.handle.net/21.11116/0000-0004-7AB0-C
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.