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Determination of the Charge Distribution in Nonmetallic Crystals II. Compounds with d ‐orbitals. Corundum
Author(s) -
Julg A.,
Pellegatti A.,
Marinelli F.
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000029
Subject(s) - chemistry , corundum , linear combination of atomic orbitals , atomic orbital , molecular orbital , slater type orbital , molecular orbital theory , localized molecular orbitals , natural bond orbital , crystal (programming language) , molecular orbital diagram , atomic physics , computational chemistry , quantum mechanics , density functional theory , mineralogy , molecule , physics , organic chemistry , electron , computer science , programming language
A S.C.F. method using localized molecular orbitals, previously proposed to determine net charges in zincblende‐ and wurtzite‐type crystals, has been adapted to the corundum case (Al 2 O 3‐α ) ∞ . The presence of d ‐orbitals in hybrid atomic orbitals and the difference between coordination numbers give rise to some problems. Then, the choice of Slater‐type orbital exponents, the introduction of corrective factors in the calculation of charges, the molecular orbitals orthogonalization and the introduction of Madelung‐type constants are discussed. The net charge found for A1 atomsis, given the hypotheses used in the calculation, in good agreement with the one (0.33) determined from an empirical relation connecting hardness and ionicity of a crystal.