REX calculations. 12. Iteration parameters for the 5f-element organometallics of thorium-neptunium. Geometries of thorium dioxide and uranyl ion revisited

摘要: Iterative relativistic extended Hueckel (REX) energy parameters giving realistic metal orbital populations for organometallic compounds are presented the early actinoids, An = Th-Np. The levels An(C{sub 8}H{sub 8}){sub 2} also reasonable. A transition from 5f{delta} toward 5f{sub 5/2} bonding is noticed in actinocene series. problem Why uranyl linear while isoelectronic ThO{sub bent revisited within REX model. 24 refs., 5 figs., 8 tabs.