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Relativistic effects on the bonding of heavy and superheavy hydrogen halides

1996; Elsevier BV; Volume: 263; Issue: 3-4 Linguagem: Inglês

10.1016/s0009-2614(96)01250-x

1873-4448

Trond Saue, Knut Fægri, Odd Gropen,

Nuclear physics research studies

The bonding in the hydrogen halides HI, HAt and HUus (Uus = element 117) has been studied using four-component Dirac-Hartree-Fock calculations and finite basis sets. The calculations show that the effect of spin-orbit splitting on the valence p-orbital dominates the bonding for the compound of the superheavy element, and even for the sixth row the spin-orbit interaction should be treated self-consistently for an accurate description of the electronic structure.