期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3574898
关键词
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资金
- National Natural Science Foundation of China [20725312, 91021010, 20833007, 90921014]
- Ministry of Science and Technology [2007CB815201]
- Department of Energy [DE-FG02-05ER15694]
Quantum and quasiclassical state-to-state dynamics for the NH + H' reaction at high collision energies up to 1.6 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstraction (NH + H' -> N + HH') and thermoneutral exchange (NH + H' -> H + NH') channels were investigated from the same set of wave packets using an efficient coordinate transformation method. It is found that the abstraction represents a minor reaction channel in the energy range studied, primarily due to endothermicity. The cross section for the abstraction reaction increases monotonically with the collision energy, while that for the exchange reaction is relatively energy insensitive. As a result, the thermal rate constant for the abstraction reaction follows the Arrhenius law, where that for the exchange reaction is nearly temperature independent. Finally, it is shown that the quantum mechanical results can be reasonably reproduced by the Gaussian-binning quasiclassical trajectory method and to a lesser extent by a quantum statistical model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3574898]
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