A theoretical study on the dissociation reaction of dioxirane H2CO2 → H2 + CO2
✍ Scribed by R. Cimiraglia; Tac-Kyu Ha; Hs.H. Günthard
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 259 KB
- Volume
- 85
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb
The state-to-state dynamics of the gas phase reaction H2CO (v, J, K a, K c) +h~,~ H + HCO (v, N, S, K a, K c) have been explored in a supersonic free jet. Seven rotational states within the 2143 vibrational level of H2CO were excited and the population distribution of the HCO (v = 0, N, S, Ka, K c)