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Has the trimethylene radical cation been observed?: An Ab initio molecular orbital study

✍ Scribed by David A. Hrovat; Ping Du; Weston Thatcher Borden

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
395 KB
Volume
123
Category
Article
ISSN
0009-2614

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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,