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

Hua Gen Yu, James 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

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Addition reactions
Density functional theory
Molecular dynamics
Hydrogen
Activation energy
molecular dynamics
Molecules
Temperature
activation energy
density functional theory
life (durability)
Hot Temperature
room temperature
hydrogen
coefficients
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Quantum molecular dynamics study of the reaction of O 2 with HOCO. / Yu, Hua Gen; Muckerman, James.

In: Journal of Physical Chemistry A, Vol. 110, No. 16, 27.04.2006, p. 5312-5316.

Research output: Contribution to journalArticle

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