Relativistic effects for the superheavy reaction Og + 2Ts$_2$ -> Og(Ts)$_4$ : Dramatic relativistic effects for the atomization energy of Oganesson tetratennesside Og(Ts)$_4$ and the prediction of the existence of tetrahedral Og(Ts)$_4$
| Autor: | Malli, Gulzari, Siegert, Martin, de Macedo, Luiz Guilherme M, Loveland, Walter |
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| Rok vydání: | 2021 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| Popis: | Our all-electron fully relativistic Dirac-Fock (DF) and nonrelativistic (NR) Hartree-Fock (HF) SCF molecular calculations for the superheavy tetrahedral (T$_d$) oganesson tetratennesside OgT$_4$ predict atomization energy (Ae) of 7.45 and -11.21 eV, respectively. Our DF and NR calculations, however for the square planar (D$_{4h}$)OsTs$_4$ predict atomization energy (Ae) o 6.34 and -8.56 ev, respectively. There are dramatic relativistic effects for the atomization energy of T$_d$ and D$_{4h}$ OgT$_4$ of -18.65 eV and 14.90 eV, respectively. Whereas our DF calculations predict the T$_d$OgT$_4$ to be more stable than the D$_{4h}$ OgT$_4$ by ~1.10 eV, our NR calculations predict the D$_{4h}$ OgT$_4$ to be more stable than the T$_d$ OgT$_4$ by ~2.65eV. Our NR calculations predict both the T$_d$ and D$_{4h}$ OgTs$_4$ to be unbound by 11.21 and 8.56 eV, respectively. However our relativistic DF calculations predict both the T$_d$ and D$_{4h}$ OgT$_4$ to be bound by 7.45 and 6.34 eV respectively and so the relativistic treatment is mandatory for bonding and binding in the pentatomic superheavy system with 586 electrons involving the two heaviest SHE Ts and Og. Comment: 13 pages, 0 figures |
| Databáze: | arXiv |
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