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Title: 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

Journal Article · · Theoretical Chemistry Accounts
 [1];  [1];  [2];  [3]
  1. Simon Fraser Univ., Burnaby, BC (Canada)
  2. Federal Univ. of Sao Joao del-Rei, Divinópolis, MG (Brazil)
  3. Oregon State Univ., Corvallis, OR (United States)
+ Show Author Affiliations

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 (Ae) of 7.45 and -11.21 eV, resp. Our DF and NR calculations, however for the square planar (D4h) OgTs4 predict atomization energies (Ae) of 6.34 and -8.56 eV, resp. There are dramatic relativistic effects for the atomization energies of T2d and D4h OgTs4 of ~ 18.65 eV and ~ 14.90 eV, resp. Whereas our DF calculations predict the Td OgTs4 to be more stable than the D4h OgTs4 by ~ 1.10 eV, our NR calculations predict the D4h OgTs4 to be more stable than the Td OgTs4 by ~ 2.65 eV. Our NR calculations predict both the Td and D4h OgTs4 to be unbound by 11.21 and 8.56 eV, resp. However, our relativistic DF calculations predict both the Td and D4h 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.

Research Organization:
Oregon State Univ., Corvallis, OR (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Nuclear Physics (NP)
Grant/Contract Number:
SC0014380; FG06-97ER410266; AC03-76SF00098
OSTI ID:
1991559
Journal Information:
Theoretical Chemistry Accounts, Vol. 140, Issue 6; ISSN 1432-881X
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

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