Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

Malli, Gulzari L.

doi:10.1063/1.4939565

Title: Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

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Abstract

Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic Hartree-Fock (NR) calculations for seaborgium isocarbonyl SgOC predict atomization energy (AE) of 13.04 and 11.05 eV, respectively. However, the corresponding DF and NR atomization energies for the seaborgium carbonyl SgCO are predicted as 12.75 and 12.45 eV, respectively. This is the first such result in Chemistry where an isocarbonyl (and especially for a system of superheavy element Sg) is predicted to be more stable at the DF level of theory than the corresponding carbonyl. The predicted energy for the formation of the carbonyl SgCO at the relativistic DF and NR levels of theory is -54.90 and -50.95 kJ /mol, whereas the corresponding energy of formation of the isocarbonyl SgOC is -64.44 and -18.64 kJ/mol, respectively. Ours are the first results of relativistic effects for isomerization and atomization energies of the superheavy seaborgium isocarbonyl SgOC and its isomer SgCO. Lastly, the formation of isocarbonyl SgOC, should be favored over the carbonyl isomer SgCO in the first step of the reaction Sg+CO →SgOC.

Authors:

^[1]

Simon Fraser Univ., Burnaby, B.C. (Canada). Dept. of Chemistry

Publication Date:: Thu Dec 31 00:00:00 EST 2015

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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

OSTI Identifier:: 1315312

Grant/Contract Number:: AC03-76SF00098

Resource Type:: Accepted Manuscript

Journal Name:: AIP Advances

Additional Journal Information:: Journal Volume: 5; Journal Issue: 12; Journal ID: ISSN 2158-3226

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; electronic-structure; superheavy elements; molecules; mo; spectra; co; Seaborgium

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                    Malli, Gulzari L. Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4939565.

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                    Malli, Gulzari L. Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO.  United States.  https://doi.org/10.1063/1.4939565

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                    Malli, Gulzari L. Thu .  
"Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO".  United States.  https://doi.org/10.1063/1.4939565.  https://www.osti.gov/servlets/purl/1315312.

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@article{osti_1315312,

  title        = {Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO},

  author       = {Malli, Gulzari L.},

  abstractNote = {Our ab initio all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic Hartree-Fock (NR) calculations for seaborgium isocarbonyl SgOC predict atomization energy (AE) of 13.04 and 11.05 eV, respectively. However, the corresponding DF and NR atomization energies for the seaborgium carbonyl SgCO are predicted as 12.75 and 12.45 eV, respectively. This is the first such result in Chemistry where an isocarbonyl (and especially for a system of superheavy element Sg) is predicted to be more stable at the DF level of theory than the corresponding carbonyl. The predicted energy for the formation of the carbonyl SgCO at the relativistic DF and NR levels of theory is -54.90 and -50.95 kJ /mol, whereas the corresponding energy of formation of the isocarbonyl SgOC is -64.44 and -18.64 kJ/mol, respectively. Ours are the first results of relativistic effects for isomerization and atomization energies of the superheavy seaborgium isocarbonyl SgOC and its isomer SgCO. Lastly, the formation of isocarbonyl SgOC, should be favored over the carbonyl isomer SgCO in the first step of the reaction Sg+CO →SgOC.},

  doi          = {10.1063/1.4939565},

  journal      = {AIP Advances},

  number       = 12,

  volume       = 5,

  place        = {United States},

  year         = {Thu Dec 31 00:00:00 EST 2015},

  month        = {Thu Dec 31 00:00:00 EST 2015}

}

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Effects of relativity for atomization and isomerization energies of seaborgium carbonyl SgCO and seaborgium isocarbonyl SgOC: Relativity predicts SgOC to be more stable than SgCO

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