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
Abstract
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.
- Authors:
-
- Simon Fraser Univ., Burnaby, BC (Canada)
- Federal Univ. of Sao Joao del-Rei, Divinópolis, MG (Brazil)
- Oregon State Univ., Corvallis, OR (United States)
- Publication Date:
- Research Org.:
- Oregon State Univ., Corvallis, OR (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Nuclear Physics (NP)
- OSTI Identifier:
- 1991559
- Grant/Contract Number:
- SC0014380; FG06-97ER410266; AC03-76SF00098
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Theoretical Chemistry Accounts
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 6; Journal ID: ISSN 1432-881X
- Publisher:
- Springer
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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
Citation Formats
Malli, Gulzari L., Siegert, Martin, de Macedo, Luiz Guilherme M., and Loveland, Walter. 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. United States: N. p., 2021.
Web. doi:10.1007/s00214-021-02777-2.
Malli, Gulzari L., Siegert, Martin, de Macedo, Luiz Guilherme M., & Loveland, Walter. 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. United States. https://doi.org/10.1007/s00214-021-02777-2
Malli, Gulzari L., Siegert, Martin, de Macedo, Luiz Guilherme M., and Loveland, Walter. Tue .
"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". United States. https://doi.org/10.1007/s00214-021-02777-2. https://www.osti.gov/servlets/purl/1991559.
@article{osti_1991559,
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},
author = {Malli, Gulzari L. and Siegert, Martin and de Macedo, Luiz Guilherme M. and Loveland, Walter},
abstractNote = {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.},
doi = {10.1007/s00214-021-02777-2},
journal = {Theoretical Chemistry Accounts},
number = 6,
volume = 140,
place = {United States},
year = {Tue Jun 01 00:00:00 EDT 2021},
month = {Tue Jun 01 00:00:00 EDT 2021}
}
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