The application of the extended hueckel method to the calculation of rate ratios and activation energies.The enolization of some methyl ketones.
β Scribed by William H. Sachs; Christoffer Rappe
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- French
- Weight
- 260 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0040-4039
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β¦ Synopsis
Recent developments in quantum chemistry now permit a wide variety of M. 0.
π SIMILAR VOLUMES
## Abstract By performing calculations on H~2~ O similar to the calculations of Dunning and McKoy on C~2~H~4~ and HCHO [1a], it is shown that the singlet excited states of the water molecule cannot be adequately represented by an __ab initio__ calculation (no semiempirical elements) using a valence
A method proposed in 1972 by W. Forst is used to calculate the experimentally accessible pressure dependence of thermal unimolecular rate constants. The specification of an activated complex always employed in RRKM calculs.tions is avoided. This allows for a more consistent comparison between the re