Theoretical study and rate constant calculation of the CH2O+CH3 reaction

Jing Yao Liu, Ze Sheng Li, Jia Yan Wu, Zhi Gang Wei, Gang Zhang, Chia Chung Sun

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

A detailed potential energy surface of the CH2O+CH3 reaction is built up at the MP2/6-311++G(d,p), MP4SDQ/6-311G(d,p), and QCISD(T)/6-311+G(3df,2p) (single point) levels. Calculated results confirm that the non-Arrhenius behavior of the rate constants is due to the presence of the quantum mechanism tunneling effect.

Original languageEnglish (US)
Pages (from-to)7214-7221
Number of pages8
JournalJournal of Chemical Physics
Volume119
Issue number14
DOIs
StatePublished - Oct 8 2003

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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