Transition metal oxides - CrO, MoO, NiO, PdO, AgO

The transition-metal oxides are quite ionic; Mulliken population analyses for several oxides give a negative charge of about 0.7 electrons for oxygen. When the transition-metal d shell is only partially filled, the orbitals are involved in covalent bonds with O; both two-electron bonding (2)-antibon...

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Bibliographic Details
Published in:The Journal of chemical physics 1985-04, Vol.82 (7), p.3265-3276
Main Authors: Bauschlicher, C. W., Jr, Nelin, C. J., Bagus, P. S.
Format: Article
Language:English
Subjects:
Atomic And Molecular Physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:The transition-metal oxides are quite ionic; Mulliken population analyses for several oxides give a negative charge of about 0.7 electrons for oxygen. When the transition-metal d shell is only partially filled, the orbitals are involved in covalent bonds with O; both two-electron bonding (2)-antibonding (0) and one-electron bonding (2)-antibonding (1) bonds are formed. These covalent bonds occur in addition to the ionic bonding. There is d-sigma-O2 p sigma repulsion, and this repulsion is reduced when the d-sigma electron is promoted into an orbital which has dominantly 4sp-sigma character and is polarized away from O.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.448224