Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules
β Scribed by Pulay, P.
- Book ID
- 117992197
- Publisher
- Taylor and Francis Group
- Year
- 1969
- Tongue
- English
- Weight
- 527 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0026-8976
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π SIMILAR VOLUMES
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
An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD(T) level: r,(CH) = 1. 1.1961 A and R\*,(CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each