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Application of molecular models to electronic structure calculations of defects in oxide crystals

โœ Scribed by Christa Geisser; A. Shluger

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
857 KB
Volume
135
Category
Article
ISSN
0370-1972

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## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a