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

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

Journal Article · Wed Apr 24 00:00:00 EDT 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.9b01947· OSTI ID:1611062

^[1]; Smits, Odile R. ^[2]; Mewes, Jan-Michael ^[2];

^[3];

^[2]

Max-Planck-Inst. für Kohlenforschung (KOFO), Mülheim an der Ruhr (Germany)
Massey Univ. Auckland (New Zealand)
Washington State Univ., Pullman, WA (United States)

In this work, many-body potentials up to fourth order in the expansion are constructed using non-relativistic, 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 interac tion 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 ref erence for solid Og. Finally, the results for Og are compared and related to the lighter rare gas elements and periodic trends are discussed.

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Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: Royal Society of New Zealand Te Apārangi; Alexander-von-Humboldt Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008501; 17-MAU-021; FG02-12ER16329

OSTI ID:: 1611062

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 123, Issue 19; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (70)

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Title: 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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