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Ab Initio Study of Electronic Structure and Jahn-Teller Effect of Tetrachloromethane Cation

โœ Scribed by Garcia de la Vega, J. M.; Mena, E.; Miguel, B.; San Fabian, E.

Book ID
121436893
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
708 KB
Volume
99
Category
Article
ISSN
0022-3654

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## ลฝ . 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 ลฝ . possible to produce a slig

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The Jahn-Teller potential energy surface of the cyclobutadiene radical cation is reinvestigated at the CCSD(T)/TZP//RMP2/6-311G(2d, p) level. It is found that out-of-plane deformations come into play as one moves away from the Dab geometry. The relaxed radical cation has two potential energy minima,