Ab initio kinetic study on the low-energy paths of the HO + C 2 H 4 reaction

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

The low-energy paths for the reaction of HO with C 2 H 4 have been studied at the PMP2/aug-cc-PVQZ//MP2/cc-PVTZ level of theory. The rate constants for the production of C 2 H 4 OH, CH 2 CHOH + H and C 2 H 3 + H 2 O calculated with variational RRKM theory indicated that below 500 K, the formation of C 2 H 4 OH (k 1 ) via an OH ⋯ π complex with 1.9 kcal/mol binding energy is the major product channel exhibiting a negative-temperature dependence; between 800 and 1000 K, the formation of CH 2 CHOH + H (k 2 ) and C 2 H 3 + H 2 O (k 3 ) becomes competitive; at T > 1000 K, k 3 becomes dominant. k 1 was found to be strongly affected by multiple reflections above the well of the OH ⋯ π complex. The predicted results are in close agreement with available experimental data.

Original languageEnglish
Pages (from-to)25-30
Number of pages6
JournalChemical Physics Letters
Volume408
Issue number1-3
DOIs
StatePublished - 7 Jun 2005

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