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Bond-Orbital Model and the Properties of Tetrahedrally Coordinated Solids

✍ Scribed by Harrison, Walter A.

Book ID
118176680
Publisher
The American Physical Society
Year
1973
Tongue
English
Weight
677 KB
Volume
8
Category
Article
ISSN
1098-0121

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πŸ“œ SIMILAR VOLUMES

Determination of the charge distribution
Determination of the charge distribution in nonmetallic crystals. I. Theory and application to tetrahedrally coordinated solids
✍ AndrΓ© Julg; Francis Marinelli; Alain PellΓ©gatti πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 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