Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C2H6, C2H4and C2H2
✍ Scribed by Kornélia Kozmutza; Péter Pulay
- Publisher
- Springer
- Year
- 1975
- Tongue
- English
- Weight
- 439 KB
- Volume
- 37
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
New high-level quantum chemical calculations have been undertaken to understand the rates and mechanisms of the reactive and associative channels for the reactants C2H2(+) + H2. The reactive channel, which produces C2H3(+) + H, has been shown to be slightly endothermic, confirming earlier calculatio
The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.