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

Title: 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

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 (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.

Authors:

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

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:: Tue Jun 01 00:00:00 EDT 2021

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.

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                    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

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                    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.

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@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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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

Abstract

Citation Formats

Quantum theory of chemical valence concepts: I. Definition of the charge on an atom in a molecule and of occupation numbers for electron density shared between atoms journal, January 1974

Spin-Orbit Coupling versus the VSEPR Method: On the Possibility of a Nonplanar Structure for the Super-Heavy Noble Gas Tetrafluoride (118)F4 journal, January 1999

Relativistic self‐consistent‐field (RSCF) theory for closed‐shell molecules journal, July 1975

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Ab initio all‐electron Dirac–Fock–Breit calculations for UF6 journal, January 1996

Highly accurate relativistic universal Gaussian basis set: Dirac–Fock–Coulomb calculations for atomic systems up to nobelium journal, October 1994

Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations journal, August 1984

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration journal, June 2007

Ab initio all-electron Dirac–Fock–Breit calculations for ThF4 using relativistic universal Gaussian basis set journal, December 1994

Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)6 journal, May 2016

Synthesis and study of properties of superheavy atoms. Factory of Superheavy Elements journal, September 2016

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Erratum: Particle Accelerators Inside Spinning Black Holes [Phys. Rev. Lett.104, 211102 (2010)] journal, June 2010

Title: 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

Quantum theory of chemical valence concepts: I. Definition of the charge on an atom in a molecule and of occupation numbers for electron density shared between atoms
journal, January 1974

Spin-Orbit Coupling versus the VSEPR Method: On the Possibility of a Nonplanar Structure for the Super-Heavy Noble Gas Tetrafluoride (118)F4
journal, January 1999

Relativistic self‐consistent‐field (RSCF) theory for closed‐shell molecules
journal, July 1975

Gas chemical properties of heaviest elements
journal, July 2011

Ab initio all‐electron Dirac–Fock–Breit calculations for UF₆
journal, January 1996

Highly accurate relativistic universal Gaussian basis set: Dirac–Fock–Coulomb calculations for atomic systems up to nobelium
journal, October 1994

Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations
journal, August 1984

Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration
journal, June 2007

Ab initio all-electron Dirac–Fock–Breit calculations for ThF4 using relativistic universal Gaussian basis set
journal, December 1994

Dirac-Fock-Breit-Gaunt calculations for tungsten hexacarbonyl W(CO)₆
journal, May 2016

Synthesis and study of properties of superheavy atoms. Factory of Superheavy Elements
journal, September 2016

Discovery of the element with atomic number Z = 118 completing the 7th row of the periodic table (IUPAC Technical Report)
journal, February 2016

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

Ab initio all-electron fully relativistic Dirac–Fock–Breit calculations for molecules of the superheavy transactinide elements: Rutherfordium tetrachloride
journal, September 1998

Advances in the Production and Chemistry of the Heaviest Elements
journal, October 2012

Erratum: Particle Accelerators Inside Spinning Black Holes [Phys. Rev. Lett.104, 211102 (2010)]
journal, June 2010