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Ab initio calculations of the relationship between the alpha alumina toughness and its electronic structure under pressure

โœ Scribed by Dongliang Liu; Yongzhong Jin; Jianguo Deng


Book ID
116375283
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
523 KB
Volume
45
Category
Article
ISSN
0927-0256

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Ab initio calculation of the electronic
โœ Helge Johansen ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 653 KB

## Abstract __Ab initio__ SCFโ€LCAOโ€MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ