Quantum molecular dynamics study of the reaction of O 2 with HOCO

Hua Gen Yu, James T. Muckerman

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The reaction of O 2 with HOCO has been studied by using an ab initio direct dynamics method based on the UB3PW91 density functional theory. Results show that the reaction can occur via two mechanisms: direct hydrogen abstraction and an addition reaction through a short-lived HOC(O)O 2 intermediate. The lifetime of the intermediate is predicted to be 660 ±30 fs. Although it is an activated reaction, the activation energy is only 0.71 kcal/mol. At room temperature, the obtained thermal rate coefficient is 2.1 × 10 -12 cm 3 molecule -1 s -1, which is in good agreement with the experimental results.

Original languageEnglish
Pages (from-to)5312-5316
Number of pages5
JournalJournal of Physical Chemistry A
Volume110
Issue number16
DOIs
Publication statusPublished - Apr 27 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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