Wen-wu Xu, Pei-yu Zhang, Guo-zhong He. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. Chinese Journal of Chemical Physics , 2013, 26(1): 73-76. doi: 10.1063/1674-0068/26/01/73-76
Citation: Wen-wu Xu, Pei-yu Zhang, Guo-zhong He. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. Chinese Journal of Chemical Physics , 2013, 26(1): 73-76. doi: 10.1063/1674-0068/26/01/73-76

Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels

doi: 10.1063/1674-0068/26/01/73-76
Funds:  This work was supported by the National Natural Science Foundation of China (No.20273066).
  • Received Date: 2012-12-18
  • Quantum dynamics for the D+OD+ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstrac-tion (D+OD+→O++D2) and thermoneutral exchange (D+OD+→D+OD+) channels were investigated from the same set of time-dependent quantum wave packets method under cen-trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels

doi: 10.1063/1674-0068/26/01/73-76
Funds:  This work was supported by the National Natural Science Foundation of China (No.20273066).

Abstract: Quantum dynamics for the D+OD+ reaction at the collision energy range of 0.0-1.0 eV was studied on an accurate ab initio potential energy surface. Both of the endothermic abstrac-tion (D+OD+→O++D2) and thermoneutral exchange (D+OD+→D+OD+) channels were investigated from the same set of time-dependent quantum wave packets method under cen-trifugal sudden approximation. The reaction probability dependence with collision energy, the integral cross sections, and the thermal rate constant of the both channels are calculated. It is found that there is a convex structure in the reaction path of the exchange reaction. The calculated time evolution of the wave packet distribution at J=0 clearly indicates that the convex structure significantly influences the dynamics of the exchange and abstraction channels of title reaction.

Wen-wu Xu, Pei-yu Zhang, Guo-zhong He. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. Chinese Journal of Chemical Physics , 2013, 26(1): 73-76. doi: 10.1063/1674-0068/26/01/73-76
Citation: Wen-wu Xu, Pei-yu Zhang, Guo-zhong He. Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels[J]. Chinese Journal of Chemical Physics , 2013, 26(1): 73-76. doi: 10.1063/1674-0068/26/01/73-76

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