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

doi:10.1063/1.1573182

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^*

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摘要

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.

原文	English
頁（從 - 到）	9990-9996
頁數	7
期刊	Journal of Chemical Physics
卷	118
發行號	22
DOIs	https://doi.org/10.1063/1.1573182
出版狀態	Published - 8 6月 2003

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AB - 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.

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

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