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.
Estimation of the dissociation energies of C2H-H AND C2H3-H by the ion-impact method
β Scribed by E. L. Frankevich; V. L. Talroze
- Book ID
- 112490870
- Publisher
- Springer
- Year
- 1958
- Tongue
- English
- Weight
- 53 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1573-9171
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π SIMILAR VOLUMES
The C-H bond energy in C2H 6 is computed to be 99.76 \_+ 0.45 kcal/mol, which is in excellent agreement with the most recent experimental values. The calculation of the C-H bond energy by direct dissociation and by an isodesmic reaction is discussed.
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