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

与HO2和HO3相关的复杂反应的量子动力学（英文）

作　　者：Jun-xiang Zuo Xi-xi Hu Dai-qian Xie 左俊祥;胡茜茜;谢代前(南京大学化学化工学院介观化学教育部重点实验室理论与计算化学研究所)

机构地区：Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China

出　　处：《Chinese Journal of Chemical Physics》2018年第2期123-134,245,共13页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China (No.91641104, No.21733006, and No.21590802)

摘　　要：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.

关 键 词：Complex-forming reaction Potential energy surface Reaction kinetics Quan-turn dynamics 

分 类 号：O643.1[理学—物理化学]