Journal of Physical Chemistry A, Vol.123, No.25, 5249-5256, 2019
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides
The role of the 4f orbitals in bonding is examined for the molecules cerium monoxide and cerium dioxide that have cerium formally in the +2 and +4 oxidation states, respectively. It is shown that the 4f orbitals are used primarily for polarization of the 5d orbitals when cerium is in the lower oxidation state, while the 4f orbitals play a significant role in chemical bonding via 5d/4f hybridization when cerium is in the +4 oxidation state.