Thermal decomposition of ethanol. I. Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios

J. Park; R. S. Zhu; Ming-Chang Lin

doi:10.1063/1.1490601

Thermal decomposition of ethanol. I. Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios

J. Park, R. S. Zhu, Ming-Chang Lin^*

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摘要

The kinetics and mechanisms for the thermal decompositions of CH ₃ CH ₂ OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. At pressures below 10 atm, the decomposition of CH ₃ CH ₂ OH occurs primarily by the dehydration reaction producing C ₂ H ₄ +H ₂ O. As such, H ₂ -molecular elimination processes were found to be unimportant through out the temperature range investigated.

原文	English
頁（從 - 到）	3224-3231
頁數	8
期刊	Journal of Chemical Physics
卷	117
發行號	7
DOIs	https://doi.org/10.1063/1.1490601
出版狀態	Published - 15 8月 2002

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abstract = " The kinetics and mechanisms for the thermal decompositions of CH 3 CH 2 OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. At pressures below 10 atm, the decomposition of CH 3 CH 2 OH occurs primarily by the dehydration reaction producing C 2 H 4 +H 2 O. As such, H 2 -molecular elimination processes were found to be unimportant through out the temperature range investigated. ",

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AB - The kinetics and mechanisms for the thermal decompositions of CH 3 CH 2 OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. At pressures below 10 atm, the decomposition of CH 3 CH 2 OH occurs primarily by the dehydration reaction producing C 2 H 4 +H 2 O. As such, H 2 -molecular elimination processes were found to be unimportant through out the temperature range investigated.

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Thermal decomposition of ethanol. I. Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus prediction of rate constant and product branching ratios

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