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)$_4$

TL;DR

This study demonstrates that relativistic effects significantly influence the stability and atomization energies of superheavy OgT4 molecules, predicting their existence and stability through relativistic quantum chemical calculations.

Contribution

It provides the first comprehensive relativistic calculations showing the stability of superheavy OgT4 molecules, emphasizing the importance of relativistic effects in superheavy element chemistry.

Findings

Relativistic effects dramatically alter atomization energies.

Relativistic calculations predict stable OgT4 molecules.

Nonrelativistic calculations suggest these molecules are unbound.

Abstract

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.