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

Jerabek, Paul; Smits, Odile R.; Mewes, Jan-Michael; Peterson, Kirk A.; Schwerdtfeger, Peter

doi:10.1021/acs.jpca.9b01947

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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

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

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Citation

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.

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

Abstract

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.