title: Quantum mechanical rate constants for H + O2 <--> O + OH and H + O2 --> HO2 reactions.
abstract: Canonical rate constants for both the forward and reverse H + O(2) <--> O + OH reactions were calculated using a quantum wave packet-based statistical model on the DMBE IV potential energy surface of Varandas and co-workers. For these bimolecular reactions, the results show reasonably good agreement with available experimental and theoretical data up to 1500 K. In addition, the capture rate for the H + O(2) --> HO(2) addition reaction at the high-pressure limit was obtained on the same potential using a time-independent quantum capture method. Excellent agreement with experimental and quasi-classical trajectory results was obtained except for at very low temperatures, where a reaction threshold was found and attributed to the centrifugal barrier of the orbital motion.
authors.affiliation: Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Shi Ying
authors.initials: SY
authors.lastname: Lin
authors.forename: Edward J
authors.initials: EJ
authors.lastname: Rackham
authors.forename: Hua
authors.initials: H
authors.lastname: Guo