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Electronic structures of the seven C80isomers

✍ Scribed by Jun Ma; Jie Jiang; Ren-kuan Yuan


Book ID
113044554
Publisher
Springer
Year
1997
Tongue
English
Weight
116 KB
Volume
42
Category
Article
ISSN
1434-6060

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AM1 computations on seven isolated-penta
✍ Mei-Ling Sun; ZdenΔ›k Slanina; Shyi-Long Lee; Filip UhlΓ­k πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 438 KB

The complete set of seven isolated-pentagon-rule isomers of C80 is described by the AM1 quantum-chemical method, and their energetics is also checked by the SAM1 computations. Considerable temperature effects on the relative stabilities in the system are reported. The ground-state structure is a D5d