Abstract
The Xα-SW method has been used in the nonrelativistic and quasirelativistic approximations to calculate the electronic structures of OsO4, RuO4, and FeO4. When the 5d element is replaced by a 4d or 3d one, the electron-density redistribution is due mainly to the d electrons. All the d electrons in FeO4 are localized on the iron atom, which markedly reduces the ionic and covalent bonding on the transition from RuO4, to FeO4, which explains the instability of FeO4. The calculated spin-orbit splittings agree well with the structure of the PES bands, which enables one to establish the sequence of MO ionization energies unambiguously.
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