An ab initio Cl Calculation of the reaction pathway of the unimolecular dissociation of dioxirane to carbon dioxide and molecular hydrogen has been carried out. The calculated adiabatic potential surface indicates that the separation of H2 is preceded by the predominant ring-opening process. The minimum-energy pathway the transition state, diradical state and saddle point have been determined.
A Theoretical study on the dissociation reaction of dioxirane: H2CO2 to H2 + CO2
CIMIRAGLIA, Renzo;
1982
Abstract
An ab initio Cl Calculation of the reaction pathway of the unimolecular dissociation of dioxirane to carbon dioxide and molecular hydrogen has been carried out. The calculated adiabatic potential surface indicates that the separation of H2 is preceded by the predominant ring-opening process. The minimum-energy pathway the transition state, diradical state and saddle point have been determined.File in questo prodotto:
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