期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 4, 页码 1534-1540出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp053555v
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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 -> HO2 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.
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