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Chin. Phys. B, 2009, Vol. 18(1): 167-173    DOI: 10.1088/1674-1056/18/1/026
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

The characteristics of O+HD (υ=0, j=0) reaction dynamics

Luo Wen-Lang(罗文浪)a)b), Ruan Wen (阮文)a)b), Zhang Li (张莉)a), Zhu Zheng-He(朱正和)a), and Fu Yi-Bei(傅依备)
a Institute of Atomic and Molecular Physics, Sichuan University, Chendu 610065, China; b College of Information Science, Jinggangshan University, Ji'an 343009, China
Abstract  The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O+HD (υ=0, j=0) in five product channels are all studied by quasi-classical trajectory (QCT) method. The results show that the long-lived complex compound HDO is the dominant product at low collision energy. With increasing collision energy, O+HD → OH+D and O+HD → OD+H exchange reactions will occur with remarkable characteristics, such as near threshold energies, different reaction probabilities, and different reaction cross sections, implying the isotopic effect between H and D. With further increasing collision energy (e.g., up to 502.08 kJ/mol), O+HD → O+H+D will occur and induce the complete dissociation into single O, H, and D atoms.
Keywords:  O+HD      molecular reaction dynamics      analytical potential energy function (APEF)      quasi-classical trajectory (QCT) method  
Received:  24 May 2008      Revised:  12 September 2008      Accepted manuscript online: 
PACS:  82.30.Cf (Atom and radical reactions; chain reactions; molecule-molecule reactions)  
  82.20.Fd (Collision theories; trajectory models)  
  82.20.Kh (Potential energy surfaces for chemical reactions)  
  82.30.Hk (Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange))  
  82.30.Lp (Decomposition reactions (pyrolysis, dissociation, and fragmentation))  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10676022).

Cite this article: 

Luo Wen-Lang(罗文浪), Ruan Wen (阮文), Zhang Li (张莉), Zhu Zheng-He(朱正和), and Fu Yi-Bei(傅依备) The characteristics of O+HD (υ=0, j=0) reaction dynamics 2009 Chin. Phys. B 18 167

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