Quantum molecular dynamics study of the reaction of O2 with HOCO.
The reaction of O2 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)O2 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) cm3 molecule(-1) s(-1), which is in good agreement with the experimental results.
Yu
Hua-Gen
HG
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973-5000, USA. hgy@bnl.gov
Muckerman
James T
JT
D002245:Carbon Dioxide / Q000138:chemical synthesis / Q000737:chemistry; D002248:Carbon Monoxide / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory
D002245:Carbon Dioxide; D017665:Hydroxyl Radical; D002248:Carbon Monoxide; D010100:Oxygen