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A periodic ab initio Hartree-Fock calculation on corundum

✍ Scribed by M. Causà; R. Dovesi; C. Roetti; E. Kotomin; V.R. Saunders

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
328 KB
Volume
140
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 covalent in nature; the atomic charges are -0.73 e and + 1.09 e for 0 and Al

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