Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces
β Scribed by Baccarelli, I.; Gianturco, F. A.; Schneider, F.
- Book ID
- 120477258
- Publisher
- American Chemical Society
- Year
- 1997
- Tongue
- English
- Weight
- 511 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Ab initio calculations, including electron correlation, were employed to compute the geometries and energies of all stable C 2 H 4 O species, as well as four transition states along the potential surfaces connecting oxirane to the unimolecular dissociation products. The calculations indicate that th
## Ε½ . Ab initio calculations at the HartreeαFock HF and the second-order MΓΈllerαPlesset Ε½ . MP2 levels are performed for finite polyenes C H to estimate the structure and 2 n 2 nq2 Ε½ . dimerization energy E of polyacetylene. The effect of electron correlation on the dim structure of finite polyen