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
Conformation and hyperfine splittings of the acetyl radical through ab initio calculations
β Scribed by H. Veillard; B. Rees
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 352 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0009-2614
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An zbinitio spin-resrricred SCF and perturbative confintion interaction study of the silyi radical is presented-The vi-b\_stionzl dependence of isotropic coupiin~ constsnts is investigtcd using doubIc-zct3 ztd double-zet3 pIus pokuizttion basis se"& The czdcuhtions predict P rxxrIy tetmhedml geometr