English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Jerabek, Paul1, Author              
Smits, Odile R.2, Author
Mewes, Jan-Michael2, Author
Peterson, Kirk A.3, Author
Schwerdtfeger, Peter2, Author
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              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2019-02-282019-04-242019-05-16
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.9b01947
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Physical Chemistry A
  Other : J. Phys. Chem. A
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 123 (19) Sequence Number: - Start / End Page: 4201 - 4211 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4