Theoretical studies of dodecahedrane. 3. Ab initio studies of dodecahedrane and its inclusion compounds
โ Scribed by Disch, Raymond L.; Schulman, Jerome M.
- Book ID
- 127262333
- Publisher
- American Chemical Society
- Year
- 1981
- Tongue
- English
- Weight
- 509 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio calculations are performed for AgNH 3 and Ag+NH3 at the MP2 level of theory. The equilibrium structures show C3v symmetry, the Ag-NH 3 (Ag+-NH3) stabilization energy is 0.20 eV (2.00 eV). The frequencies of the silver-ammonia stretching and bending vibrations are calculated. The theoretica
## Abstract Using a 6โ311G\*\* basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthal