Thermal decomposition of iso-propanol: First-principles prediction of total and product-branching rate constants

B. H. Bui, R. S. Zhu, Ming-Chang Lin

Research output: Contribution to journalArticlepeer-review

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Abstract

The kinetics and mechanisms for the thermal decomposition of iso-C3H7OH were investigated by high-level molecular orbital (G2M) and variational RRKM calculations over a wide range of reaction conditions. As such, different types of H2- and CH4-molecular elimination processes were found, but they were unimportant throughout the temperature range investigated. The computed result for the formation of CH3+CH3C(H)OH accounts well for said experimental results.

Original languageEnglish
Pages (from-to)11188-11195
Number of pages8
JournalJournal of Chemical Physics
Volume117
Issue number24
DOIs
StatePublished - 22 Dec 2002

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