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

Évarestov, R. A.; Panin, A. I.
January 2000
Physics of the Solid State;Jan2000, Vol. 42 Issue 1, p59
Academic Journal
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.


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