An ab initio calculation of the dissociation C2H2(1Σ+) → C2H(2Σ+) + H(2S)
✍ Scribed by Stefano Polezzo; Mario Raimondi; Massimo Simonetta
- Book ID
- 104806396
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 175 KB
- Volume
- 62
- 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
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 MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit