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Density functional theory study of the Jahn-Teller effect in cobaltocene

✍ Scribed by Zlatar, Matija; Schläpfer, Carl-Wilhelm; Penka Fowe, Emmanuel; Daul, Claude A.


Book ID
124063764
Publisher
International Union of Pure and Applied Chemistry
Year
2009
Tongue
English
Weight
417 KB
Volume
81
Category
Article
ISSN
0033-4545

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## Ž . Density functional DF calculations of the tetrachloromethane cation and its most important competitive process, the formation of CCl q , were carried out to explain the 3 possible stability of CCl q . From results obtained with B-LYP and B-P86 methods, it is 4 Ž . possible to produce a slig