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 language | English |
|---|---|
| Pages (from-to) | 5312-5316 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry A |
| Volume | 110 |
| Issue number | 16 |
| DOIs | |
| Publication status | Published - Apr 27 2006 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Yu, H. G., & Muckerman, J. T. (2006). Quantum molecular dynamics study of the reaction of O 2 with HOCO. Journal of Physical Chemistry A, 110(16), 5312-5316. https://doi.org/10.1021/jp055623j