A periodic ab initio Hartree-Fock calcul
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M. Causà; R. Dovesi; C. Roetti; E. Kotomin; V.R. Saunders
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Article
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1987
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Elsevier Science
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English
⚖ 328 KB
The electronic structure of corundum (a-A&O,) is calculated at the ab initio Hartree-Fock level. Cohesive energy, total and projected densities of states, atomic multipoles, bond populations and electron charge density distribution maps are given. The oxygen-aluminium bond is found to be partially c