Ground state vibrations of tropylium cation (C7H7+)—An ab initio study
✍ Scribed by I. Bandyopadhyay; S. Manogaran
- Book ID
- 114142844
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 508 KB
- Volume
- 432
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
Ab initio calculations have been carried out, indicating the ground state of CT is cyclic ( z 0.9 eV more stable than linear C$ ) but C, and CT have linear ground states. Calculations also indicate that the ring opening transition state in CT lies x2.3 eV above the ground state and is of near Csv sy
In contrast with previous studies, it is found that the most stable structure of the GeH: radical cation has C, symmetry and the relative stability decreases in the order C,> Crv> D2.+ In addition no Cgv structure can be a minimum on the potential energy surface of GeH: . The most stable C, structur