Theoretical study on the kinetics for OH reactions with CH3OH and C2H5OH

Shucheng Xu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalConference article

84 Scopus citations

Abstract

Kinetics and mechanisms for reactions of OH with methanol and ethanol have been investigated at the CCSD(T)/6-311 + G(3df, 2p)//MP2/6-31l + G(3df,2p) level of theory. The total and individual rate constants, and product branching ratios for the reactions have been computed in the temperature range 200-3000 K with variational transition state theory by including the effects of multiple reflections above the wells of their pre-reaction complexes, quantum-mechanical tunneling and hindered internal rotations. The predicted results can be represented by the expressions k1 =4 .65 × 10-20 × T2.68 exp(414/T) and k2 = 9.11 × 10 -20 × T2.58 exp(748/T) cm3 molecule -1 s-1 for the CH3OH and C2H 5OH reactions, respectively. These results are in reasonable agreements with available experimental data except that of OH + C 2H5OH in the high temperature range. The former reaction produces 96-89% of the H2O + CH2OH products, whereas the latter process produces 98-70% of H2O + CH3CHOH and 2-21% of the H2O + CH2CH2OH products in the temperature range computed (200-3000 K).

Original languageEnglish
Pages (from-to)159-166
Number of pages8
JournalProceedings of the Combustion Institute
Volume31 I
Issue number1
DOIs
StatePublished - 1 Jan 2007
Event31st International Symposium on Combustion - Heidelberg, Germany
Duration: 5 Aug 200611 Aug 2006

Keywords

  • Kinetics
  • Theoretical study

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