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Determination of the Charge Distribution in Nonmetallic Crystals II. Compounds with d -orbitals. Corundum

✍ Scribed by Julg, A.; Pellegatti, A.; Marinelli, F.


Book ID
124170434
Publisher
Laser Pages Publishing Ltd.
Year
1980
Tongue
English
Weight
432 KB
Volume
19
Category
Article
ISSN
0021-2148

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Determination of the charge distribution
✍ André Julg; Francis Marinelli; Alain Pellégatti 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 511 KB

## Abstract A SCF method using localized molecular orbitals which are built up on hybrid atomic orbitals is proposed to obtain the charges in infinite crystals. Hybrid orbitals are built up on a minimal STO basis set. The formalism has been adapted in order to take into account the periodicity of t