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Excited states in polyene radical cations. An ab initio theoretical study

✍ Scribed by M.P. Fülscher; S. Matzinger; T. Bally


Book ID
103031936
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
1000 KB
Volume
236
Category
Article
ISSN
0009-2614

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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,