An ab initio molecular orbital study of NaCN and KCN
β Scribed by Klein, Michael L.
- Book ID
- 120293023
- Publisher
- American Institute of Physics
- Year
- 1981
- Tongue
- English
- Weight
- 811 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.442547
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π SIMILAR VOLUMES
The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli
Kcccivud 4 Ocrobcr I97 3 Gaussian orbital calculations 01. the ESR coupling consrunts in the PI-2 radical arc prescnred, in cscellcnt agree mcnt with experiment.
## Abstract The molecular geometry of 1βfluorosilatrane was optimized fully by restricted HartreeβFock (HF) calculations using the 3β21G, 3β21G(__d__) and 6β31G(__d__) basis sets, with the aim of locating the positions of the local minima on the energy hypersurface. The optimized geometries were co