Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory
β Scribed by PULAY, P.
- Book ID
- 118229045
- Publisher
- Taylor and Francis Group
- Year
- 2002
- Tongue
- English
- Weight
- 513 KB
- Volume
- 100
- 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
## Abstract A set of programs has been developed to calculate molecular spinβorbit interaction with Gaussianβtype wavefunctions in connection with the popular GAUSSIAN 76 program. The spinβorbit contributions to the fine structure of O~2~ (__X__^3^β~__g__~^β^), NH (__X__^3^β^β^), and CH~2~ (__X__^3