Ab initio and DFT studies on structure and stability of aliphatic aldoxime molecules
β Scribed by P Kolandaivel; K Senthilkumar
- Book ID
- 114141155
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 156 KB
- Volume
- 535
- Category
- Article
- ISSN
- 0166-1280
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## Abstract Hydrolyses of phosphorus halides, (RO)~2~POX where R = H or Me and X = F or Cl, in the gas phase and in the reaction field have been investigated theoretically with __ab initio__ and the density functional theory (DFT). The free energy of activation in the reaction field was also estima
The performance of different conventional ab initio methodologies and density functional procedures is compared through its application to the theoretical calculation of the bond distance and harmonic vibrational frequencies of the OsO 4 molecule. The problem of the basis set is first considered, wi