Ab Initio Kinetics for Decomposition/Iso
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Zhen Feng Xu; Kun Xu; Ming Chang Lin
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Article
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2009
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John Wiley and Sons
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English
โ 466 KB
## Abstract Radical reactions: The groundโstate potential energy surface of the C~2~H~5~O system is investigated by ab initio methods using optimized geometries. The rate constants for the unimolecular isomerization and decomposition reactions of the three isomeric radicals (see picture) are calcul