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

doi:10.1088/1674-1056/18/1/026

中国物理B ›› 2009, Vol. 18 ›› Issue (1): 167-173.doi: 10.1088/1674-1056/18/1/026

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

张莉¹, 朱正和¹, 傅依备¹, 罗文浪², 阮文²

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chendu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chendu 610065, China;College of Information Science, Jinggangshan University, Ji'an 343009, China

收稿日期:2008-05-24 修回日期:2008-09-12 出版日期:2009-01-20 发布日期:2009-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10676022).

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

Received:2008-05-24 Revised:2008-09-12 Online:2009-01-20 Published:2009-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10676022).

摘要/Abstract

摘要： 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.

关键词: O+HD, molecular reaction dynamics, analytical potential energy function (APEF), quasi-classical trajectory (QCT) method

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.

Key words: O+HD, molecular reaction dynamics, analytical potential energy function (APEF), quasi-classical trajectory (QCT) method

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

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))

罗文浪, 阮文, 张莉, 朱正和, 傅依备. The characteristics of O+HD (υ=0, j=0) reaction dynamics[J]. 中国物理B, 2009, 18(1): 167-173.

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[J]. Chin. Phys. B, 2009, 18(1): 167-173.

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

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

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