Ab initio and DFT study of Lu3+ hydration
β Scribed by Vladimir Buzko; Igor Sukhno; Margarita Buzko
- Book ID
- 108285894
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 379 KB
- Volume
- 894
- 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
Ah initio calculations are presented for the hydration eneeJ\* of the positron. Tetrahedral molecular-dipole-oriented clusters e+(H,O), are considered. In performing these calculations, the Hartree-Fock MO LCAO SCF approximation \\ith the 4-31G split-valence basis set is used. The method \kas modifi