Quantum mechanical rate constants for H + O2 <--> O + OH and H + O2 --> HO2 reactions.
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.
Lin
Shi Ying
SY
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Rackham
Edward J
EJ
Guo
Hua
H