Jun-xiang Zuo, Xi-xi Hu, Dai-qian Xie. Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems[J]. Chinese Journal of Chemical Physics , 2018, 31(2): 123-134. doi: 10.1063/1674-0068/31/cjcp1804060
Citation: Jun-xiang Zuo, Xi-xi Hu, Dai-qian Xie. Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems[J]. Chinese Journal of Chemical Physics , 2018, 31(2): 123-134. doi: 10.1063/1674-0068/31/cjcp1804060

Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems

doi: 10.1063/1674-0068/31/cjcp1804060
Funds:

the National Natural Science Foundation of China 91641104

the National Natural Science Foundation of China 21733006

the National Natural Science Foundation of China 21590802

More Information
  • Corresponding author: Hu Xi-xi, E-mail:xxhu@nju.edu.cn; Xie Dai-qian, E-mail:dqxie@nju.edu.cn
  • Received Date: 2018-04-04
  • Accepted Date: 2018-04-21
  • Publish Date: 2018-04-27
  • Complex-forming reactions widely exist in gas-phase chemical reactions.Various complexforming bimolecular reactions have been investigated and interesting phenomena have been discovered.The complex-forming reactions usually have small or no barrier in the entrance channel, which leads to obvious differences in kinetic and dynamic characteristics compared with direct reactions.Theoretically, quantum state-resolved reaction dynamics can provide the most detailed microscopic dynamic mechanisms and is now feasible for a direct reaction with only one potential barrier.However, it is of great challenge to construct accurate potential energy surfaces and perform accurate quantum dynamics calculations for a complex polyatomic reaction involving deep potential wells and multi-channels.This paper reviews the most recent progress in two prototypical oxyhydrogen complex-forming reaction systems, HO2 and HO3, which are significant in combustion, atmospheric, and interstellar chemistry.We will present a brief survey of both computational and experimental work and emphasize on some unsolved problems existing in these systems.

     

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