Relativistic effects for the superheavy reaction Og + 2Ts2 → OgTs4 (Td or D4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs4 and prediction of the existence of tetrahedral OgTs4

Malli, Gulzari L.; Siegert, Martin; de Macedo, Luiz Guilherme M.; Loveland, Walter

doi:10.1007/s00214-021-02777-2

Relativistic effects for the superheavy reaction Og + 2Ts₂ → OgTs₄ (T_d or D_4h): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs₄ and prediction of the existence of tetrahedral OgTs₄

Journal Article · Tue Jun 01 00:00:00 EDT 2021 · Theoretical Chemistry Accounts

DOI:https://doi.org/10.1007/s00214-021-02777-2· OSTI ID:1991559

Malli, Gulzari L. ^[1]; Siegert, Martin ^[2]; de Macedo, Luiz Guilherme M. ^[3]; Loveland, Walter ^[4]

Simon Fraser Univ., Burnaby, BC (Canada); Oregon State University
Simon Fraser Univ., Burnaby, BC (Canada)
Federal Univ. of Sao Joao del-Rei, Divinópolis, MG (Brazil)
Oregon State Univ., Corvallis, OR (United States)

In this work, our all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic (NR) Hartree-Fock SCF mol. calculations for the superheavy tetrahedral (Td) oganesson tetratennesside OgTs₄ predict atomization energies (A_e) of 7.45 and -11.21 eV, resp. Our DF and NR calculations, however for the square planar (D_4h) OgTs₄ predict atomization energies (A_e) of 6.34 and -8.56 eV, resp. There are dramatic relativistic effects for the atomization energies of T2_d and D_4h OgTs₄ of ~ 18.65 eV and ~ 14.90 eV, resp. Whereas our DF calculations predict the Td OgTs₄ to be more stable than the D_4h OgTs₄ by ~ 1.10 eV, our NR calculations predict the D_4h OgTs₄ to be more stable than the T_d OgTs₄ by ~ 2.65 eV. Our NR calculations predict both the T_d and D_4h OgTs₄ to be unbound by 11.21 and 8.56 eV, resp. However, our relativistic DF calculations predict both the T_d and D_4h OgTs₄ to be bound by 7.45 and 6.34 eV, resp., and so the relativistic treatment is mandatory for bonding and binding in the pentat. superheavy system with 586 electrons involving the two heaviest SHE Ts and Og.

View Accepted Manuscript (DOE)

Research Organization:: Oregon State Univ., Corvallis, OR (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Nuclear Physics (NP)

Grant/Contract Number:: AC03-76SF00098; SC0014380

OSTI ID:: 1991559

Journal Information:: Theoretical Chemistry Accounts, Journal Name: Theoretical Chemistry Accounts Journal Issue: 6 Vol. 140; ISSN 1432-881X

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Figures / Tables (1)

Table I(p. 13)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
All-electron Dirac-Fock calculations
Compounds of Og and Ts
Dramatic relativistic effects for systems of superheavy elements
Oganesson (Z = 118)
Prediction of the existence of tetrahedral Superheavy OgTs4
Superheavy elements
Tennessine (Z = 117)