Effects of relativity on the superheavy dimers M2, M = Nh–Og

Abstract

Nh₂, Fl₂, Mc₂, Lv₂, Ts₂, and Og₂ are used to investigate the effects of relativity on the 7th row in the periodic table. The present theoretical molecular data suggest the domination of p-orbitals for chemical bonding with non relativistic effects, scalar relativistic effects and spin–orbit relativistic effects on superheavy elements. Furthermore, the decomposition of two-component double group irreps into linear combinations of conventional single group irreps revealed the bonding/antibonding character and trend of bond lengths in these superheavy homonuclear dimers.