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The Dimerization of Cyclobutadiene. An ab Initio CASSCF Theoretical Study

✍ Scribed by Li, Yi; Houk, K. N.

Book ID
127058506
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
328 KB
Volume
118
Category
Article
ISSN
0002-7863

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πŸ“œ SIMILAR VOLUMES

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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,

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