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.
Theoretical studies of photoionization in C2H2, C2H4, and C2H6: correlation of prominent spectra features with CC and CH antibonding orbitals
✍ Scribed by Ronald E. Farren; J.A. Sheehy; P.W. Langhoff
- Book ID
- 107735066
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 746 KB
- Volume
- 177
- Category
- Article
- ISSN
- 0009-2614
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📜 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.
A systematic study was performed with mixtures consisting of N2, CH4, C2H6 and C3H8, to investigate experimentally phase equilibria and caloric properties and to test the accuracy of thermodynamic correlations. The first part of this Paper reports results of T-p-x-y measurements on ternary systems i