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*

*Corresponding author for this work

Research output: Contribution to journalArticle

111 Scopus citations

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.

Original languageEnglish
Pages (from-to)3224-3231
Number of pages8
JournalJournal of Chemical Physics
Volume117
Issue number7
DOIs
StatePublished - 15 Aug 2002

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