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Electronic Structure of AlO2, AlO2-, Al3O5, and Al3O5- Clusters
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Section:Abstract
Density functional, quadratic configuration interaction, and electron propagator calculations have yielded structures, isomerization energies, and anion vertical electron detachment energies pertaining to AlO2, AlO2-, Al3O5, and Al3O5-. These data suffice for an accurate assignment of recent anion photoelectron spectra. Al3O5- has a planar structure with three tricoordinate Al cations, three bridging oxides, and two terminal oxides. Dyson orbitals associated with the lowest electron detachment energies are dominated by p functions on terminal oxygens.
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History
- Published In Issue December 20, 2001
- Received July 16, 2001
Revised October 12, 2001
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