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Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules

✍ Scribed by Pulay, P.


Book ID
121688192
Publisher
Taylor and Francis Group
Year
1970
Tongue
English
Weight
380 KB
Volume
18
Category
Article
ISSN
0026-8976

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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