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Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals

✍ Scribed by Masao Hashimoto; David P. Santry

Publisher
Springer
Year
1978
Tongue
English
Weight
482 KB
Volume
50
Category
Article
ISSN
1432-2234

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## 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