results of zb initio &culations for the two title reactions me reported. Temperature dependenrrs of cqniti& rium constants were obtained by a standard statistical-thermodynamic treatment for which all necessary molecular tortstants were generated by the ab initio SCF calculations of double zeta qual
AB initio studies of chemical equilibria. III. SCF and CEPA calculations of the equilibrium constants of the reactions C2H2 + OH− ⇌C2H− + H2O and Li + H2O⇌LiOH + H
✍ Scribed by Lischka Hans; Čarsky Petr; Zahradník Rudolf
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 662 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0301-0104
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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.