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MINDO/3 calculations of the geometrical structure of the Lewis acid site on (0001) α-Al2O3

✍ Scribed by N.N. Ilchenko; L.G. Gorb; V.V. Goncharuk

Book ID
118365150
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
313 KB
Volume
274
Category
Article
ISSN
0039-6028

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Quantum-chemical investigation of the ge
Quantum-chemical investigation of the geometric structure of the Lewis acid sites of the α-Al2O3 faces (0001), (1120), (2240)
✍ L.G. Gorb; N.N. Ilchenko; V.V. Goncharuk 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 860 KB

The quantum-chemical investigation of the Lewis acid site (LAS) geometric structure for perfect dehydroxylated cr-A&O, faces ( 0001)) ( 1120) and ( 2240) produced by oxide chopping along the chosen crystallographic direction was performed by the semiempirical approximation SCF MO LCAO MIND0/3 in the