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Studies of the doubly degenerate product Jahn-Teller system

✍ Scribed by Qiu, Qing-chun


Publisher
Higher Education Press and Springer
Year
2007
Tongue
English
Weight
335 KB
Volume
2
Category
Article
ISSN
1673-3487

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πŸ“œ SIMILAR VOLUMES


Cyclobutadiene radical cation. An ab ini
✍ Martina RoeselovΓ‘; Thomas Bally; Pavel Jungwirth; Petr ČÑrsky πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 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,