The equilibrium geometry and electronic structure of the CH5 cation calculated with CNDO
β Scribed by H. Kollmar; H.O. Smith
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 292 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0009-2614
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Ab initio calcu!ations at the SCF and CI level have been carried out for the singlet ground state of ortko-benzyne (1,2-del~ydrobenzenc) at a variety of Clv molecular geometries. The principal features of the equilibrium geometry arc: (1) an "acetylenic" ClC2 bond (1.22 A): (2) a C4Cs bond slightly
The equilibrium geometry and hyperfime coupling constants of the cyclopentane cation have been calculated by the UHF method, within the ab initio MO LCAO SCF approximation. A non-planar carbon framework of Cs symmetry was found with one carbon atom out of the &me of the others. The geometry and the