TITLE

Molecular–Crystalline Approach to Evaluation of Correlation Corrections in the Theory of Chemical Bonding in Crystals: Electronic Structure of Ti[sub 2]O[sub 3] Crystals

AUTHOR(S)
Évarestov, R. A.; Panin, A. I.
PUB. DATE
January 2000
SOURCE
Physics of the Solid State;Jan2000, Vol. 42 Issue 1, p59
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The problem of the partial inclusion of electron correlation effects has been considered in the framework of the unrestricted Hartree-Fock method. The calculation of the electronic structure of the [Ti[sub 2]O[sub 9]][sup 12-] cluster is performed. The results obtained demonstrate that, in some cases, a major part of static correlation effects can be taken into account in the unrestricted Hartree-Fock approximation. The influence of these effects on the local characteristics of crystals is analyzed.
ACCESSION #
7322988

 

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