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Ab initio-CI study of MgCH3 radical: analysis of the Jahn–Teller effect in the first excited state

✍ Scribed by R. Drissi El Bouzaidi; A. El Hammadi; M. El Mouhtadi; H. Cardy; A. Dargelos

Book ID
114143812
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
100 KB
Volume
497
Category
Article
ISSN
0166-1280

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Cyclobutadiene radical cation. An ab ini
Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface
✍ 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,