Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 16, Pages 5312-5316Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp055623j
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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 X 10(-12) cm(3) molecule(-1) s(-1), which is in good agreement with the experimental results.
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