Covalency effects on O–O interactions in NiO

The effect of covalency in NiO was investigated as a function of the O–O internuclear separation. A spin-dependent effective-core potential for Ni++ and a charge compensated array of point charges representing the ions in NiO have been used to stabilize O= and obtain the electronic potential energy...

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Bibliographic Details
Published in:The Journal of chemical physics 1982-03, Vol.76 (5), p.2477-2483
Main Author: Sabelli, N. H.
Format: Article
Language:English
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Summary:The effect of covalency in NiO was investigated as a function of the O–O internuclear separation. A spin-dependent effective-core potential for Ni++ and a charge compensated array of point charges representing the ions in NiO have been used to stabilize O= and obtain the electronic potential energy curve. Ab initio SCF calculations were performed on the 1Σ+g state of both the purely ionic [O4−2] system and the covalent system [Ni1004−2]. Covalency effects have strong influence on the pair potential obtained; parameters for both models are compared with estimates used in the modeling of oxides.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.443277