期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3274226
关键词
atmospheric chemistry; atom-molecule reactions; free radical reactions; oxygen; oxygen compounds; reaction kinetics theory; reaction rate constants
资金
- Department of Energy [DE-SC0002323, DE-FG02-05ER15694]
- National Natural Science Foundation of China [20725312]
- Ministry of Science and Technology of China [2007CB815201]
- U.S. Department of Energy (DOE) [DE-SC0002323] Funding Source: U.S. Department of Energy (DOE)
We report extensive, fully quantum, time-independent (TID) calculations of cross sections at low collision energies and rate constants at low temperatures for the O+OH reaction, of key importance in the production of molecular oxygen in cold, dark, interstellar clouds and in the chemistry of the Earth's atmosphere. Our calculations are compared with TID calculations within the J-shifting approximation, with wave-packet calculations, and with quasiclassical trajectory calculations. The fully quantum TID calculations yield rate constants higher than those from the more approximate methods and are qualitatively consistent with a low-temperature extrapolation of earlier experimental values but not with the most recent experiments at the lowest temperatures.
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