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Ab initio study of molecular structure and hyperfine coupling constants of 1,3,5-cycloheptatriene radical cation

✍ Scribed by Yuichi Inadomi; Kenji Morihashi; Osamu Kikuchi


Book ID
114142730
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
481 KB
Volume
428
Category
Article
ISSN
0166-1280

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Ab initio calculation of equilibrium geo
✍ M.B. Huang; S. Lunell; A. Lund πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 439 KB

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