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Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock Characterization

✍ Scribed by Zicovich-Wilson, C. M.; Dovesi, R.


Book ID
126957084
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
150 KB
Volume
102
Category
Article
ISSN
0022-3654

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A periodic ab initio Hartree-Fock calcul
✍ M. Causà; R. Dovesi; C. Roetti; E. Kotomin; V.R. Saunders 📂 Article 📅 1987 🏛 Elsevier Science 🌐 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