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

摘要: Our all-electron fully relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock SCF molecular calculations for the superheavy tetrahedral (Td) oganesson tetratennesside OgTs4 predict atomization energies (Ae) of 7.45 and −11.21 eV, respectively. Our DF and NR calculations, however for the square planar (D4h) OgTs4 predict atomization energies (Ae) of 6.34 and −8.56 eV, respectively. There are dramatic relativistic effects for the atomization energies of Td and D4h OgTs4 of ~ 18.65 eV and ~ 14.90 eV, respectively. 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, respectively. However, our relativistic DF calculations predict both the Td and D4h OgTs4to …