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MSXα calculations of octahedral clusters in titanium and vanadium oxides

✍ Scribed by V.A. Gubanov; J. Weber; J.W.D. Connolly


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
755 KB
Volume
11
Category
Article
ISSN
0301-0104

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MS Xα calculations of the TiC20−6 cluste
✍ V.A. Gubanov; J.W.D. Connolly 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 522 KB

Calculations of electronic structure of the TiCi'cluster in titaniunr carbide have been carried out by the MS Xqncthod in the muffm-tin approximation. The energy lcvck calculated arc compared with the cupcrimcntai X-ray cmitsion spectra. Using the transition state procedure the calculations of ;1 nu