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Ab initio MO study of the Jahn—Teller distortion of the borazine and benzene cations

✍ Scribed by Hiroshi Kato; Kimihiko Hirao; Mitsuru Sano


Book ID
119116008
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
367 KB
Volume
104
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES


Cyclobutadiene radical cation. An ab ini
✍ Martina Roeselová; Thomas Bally; Pavel Jungwirth; Petr Čársky 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 706 KB

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,