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Quantum Dynamics of Oxyhydrogen Complex-Forming Reactions for the HO2 and HO3 Systems
Jun-xiang Zuo,Xi-xi Hu*,Dai-qian Xie*
Author NameAffiliationE-mail
Jun-xiang Zuo Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China  
Xi-xi Hu* Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China xxhu@nju.edu.cn 
Dai-qian Xie* Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China dqxie@nju.edu.cn 
Abstract:
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.
Key words:  Complex-forming reaction  Potential energy surface  Reaction kinetics  Quantum dynamics
FundProject:This work was supported by the National Natural Science Foundation of China (No.91641104, No.21733006, and No.21590802).
与HO2和HO3相关的复杂反应的量子动力学
左俊祥,胡茜茜*,谢代前*
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DOI:10.1063/1674-0068/31/cjcp1804060
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