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MS Xα calculations of the TiC20−6 cluster in titanium carbide

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

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 522 KB
Volume: 44
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80428-9

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✦ Synopsis

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 number of X-ray emission, ESCA and optical transition states hnvc been performed. The effects of orbital relaxation on the different groups of enrrgy levels during the transitions considcrcd arc discussed. The results of transition state calculations are compared with the eaperimental X-ray, ESCA and optical data.

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