An ab-initio study of the normal modes of the primary and secondary ozonides of ethylene
β Scribed by U. Samuni; Y. Haas
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 819 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1386-1425
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π SIMILAR VOLUMES
The result of an ab initio investigation on the hypothetical system N C 8 12 is presented. This is a fullerene-like structure with T symmetry. Calculations have been h Ε½ . Ε½ . performed at self-consistent field SCF , second-order MΓΈller-Plesset MP2 , and density Ε½ . Ε½ . functional theory DFT level,
## Abstract An __ab initio__ selfβconsistent computation has been performed on the permanganate ion (MnO) in a large basis set of contracted gaussian functions. The ground state description as well as those of the first two excited states are discussed and compared with those obtained experimentall
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