Quantum-chemical study of the spectral properties of stilbene isomers
✍ Scribed by O. V. Dolgova; N. Yu. Vasil’eva; I. V. Sokolova
- Book ID
- 110131887
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2002
- Tongue
- English
- Weight
- 101 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0030-400X
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Semiempirical and ab initio SCF calculations are reported for the Cs, fidkenms with isolated pentagons. The optimized geometries and relative stabilities are discussed. All methods applied predict two nearly isoenergetic structures with Ds and DZd symmetry to be the most stable of the 24 isomers con
Semi-empirical and ab initio calculations are reported for the five Crs fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D3s structure previously favored on the basis of simple Hilckel arguments is found to be the least stable isomer at all the