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/content/aip/journal/adva/5/12/10.1063/1.4939565
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/content/aip/journal/adva/5/12/10.1063/1.4939565
2015-12-31
2016-09-27

Abstract

Our all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic Hartree-Fock (NR) calculations for seaborgiuml 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 (and especially for a system of superheavy element Sg) is to be at the DF level of theory than the corresponding . The predicted energy for the formation of the 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 SgOC is -64.44 and -18.64 kJ/mol, respectively. Ours are the results of relativistic effects for isomerization and atomization energies of the superheavy seaborgium SgOC and its isomer SgCO.The formation of SgOC, should be favored over the carbonyl isomer SgCO in the first step of the reaction Sg+CO →SgOC.

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