Thermal decomposition of ethanol. II. A computational study of the kinetics and mechanism for the H+C2H5OH reaction

J. Park, Z. F. Xu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

The kinetics and mechanism for the H+C2H5OH reaction were investigated at the G2M/B3LYP/6-311+G(d,p) level of theory. It was indicated that the H-abstraction reactions were more favorable than the OH-abstraction forming H2O although this process was considerably more exothermic. The calculated results show that channel was dominant up to about 2500 K, above which channel (2) becomes competitive.

Original languageEnglish
Pages (from-to)9990-9996
Number of pages7
JournalJournal of Chemical Physics
Volume118
Issue number22
DOIs
StatePublished - 8 Jun 2003

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