Al3O4 and Al3O4- Clusters: Structure, Bonding, and Electron Binding Energies

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2003 Theory Theory C 1000 Al 3 O 4 and Al 3 Clusters: Structure, Bonding, and Electron Binding Energies — [DFT calculations]. — (MARTINEZ, A.; TENORIO, F. J.; ORTIZ*, J. V.; J. Phys. Chem. A 107 (2003) 14, 2589-2595; Dep. Chem., Kans. State Univ., Manhattan, KS 66506, USA; Eng.) — Schramke 26- 004 O - 4

Transcript of Al3O4 and Al3O4- Clusters: Structure, Bonding, and Electron Binding Energies

Page 1: Al3O4 and Al3O4- Clusters: Structure, Bonding, and Electron Binding Energies

2003 Theory

TheoryC 1000 Al3O4 and Al3 Clusters: Structure, Bonding, and Electron Binding Energies

— [DFT calculations]. — (MARTINEZ, A.; TENORIO, F. J.; ORTIZ*, J. V.; J. Phys. Chem. A 107 (2003) 14, 2589-2595; Dep. Chem., Kans. State Univ., Manhattan, KS 66506, USA; Eng.) — Schramke

26- 004O-

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Crystal Field Theory Focus: energies of the d orbitals Assumptions 1.Ligands:negative point charges 2.Metal-ligand bonding: entirely ionic strong-field.

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