Dynamics of reaction of O with H2 and its isotopic variants in different rotational excited states

doi:10.1088/1674-1056/21/9/098201

中国物理B ›› 2012, Vol. 21 ›› Issue (9): 98201-098201.doi: 10.1088/1674-1056/21/9/098201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states

刘玉芳, 刘彦磊, 梁斌

Department of Physics, Henan Normal University, Xinxiang 453007, China

收稿日期:2011-12-04 修回日期:2012-04-23 出版日期:2012-08-01 发布日期:2012-08-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61127012 and 60977063) and the Scientific and Technical Innovation and Troop Construction Projects of Henan Province, China (Grant No. 124200510013).

Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states

Liu Yu-Fang (刘玉芳), Liu Yan-Lei (刘彦磊), Liang Bin (梁斌)

Department of Physics, Henan Normal University, Xinxiang 453007, China

Received:2011-12-04 Revised:2012-04-23 Online:2012-08-01 Published:2012-08-01
Contact: Liu Yu-Fang E-mail:yf-liu@henannu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 61127012 and 60977063) and the Scientific and Technical Innovation and Troop Construction Projects of Henan Province, China (Grant No. 124200510013).

摘要/Abstract

摘要： Scalar properties and vector correlations of the reactions O+H₂ →OH+H, O+HD→OH+D, O+DH→OD+H, and O+D₂ →OD+D at collision energies of 25 and 34.6 kcal/mole have been studied via quasi-classical-trajectory (QCT) method based on a BMS1 potential energy surface (PES). Generalized polarization-dependent differential cross section and the distributions of the dihedral angle at the collision energy of 34.6 kacl/mole are presented. The calculated results indicate that both reagent rotational angular momentum and the mass factor have a significant influence on the scalar properties and vector correlations of the title reactions.

关键词: quasi-classical-trajectory calculation, rotational excited state, isotopic effect, vector correlation

Abstract: Scalar properties and vector correlations of the reactions O+H₂ →OH+H, O+HD→OH+D, O+DH→OD+H, and O+D₂ →OD+D at collision energies of 25 and 34.6 kcal/mole have been studied via quasi-classical-trajectory (QCT) method based on a BMS1 potential energy surface (PES). Generalized polarization-dependent differential cross section and the distributions of the dihedral angle at the collision energy of 34.6 kacl/mole are presented. The calculated results indicate that both reagent rotational angular momentum and the mass factor have a significant influence on the scalar properties and vector correlations of the title reactions.

Key words: quasi-classical-trajectory calculation, rotational excited state, isotopic effect, vector correlation

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

82.30.Cf

82.20.Tr (Kinetic isotope effects including muonium) 82.20.Fd (Collision theories; trajectory models)

刘玉芳, 刘彦磊, 梁斌. Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states[J]. 中国物理B, 2012, 21(9): 98201-098201.

Liu Yu-Fang (刘玉芳), Liu Yan-Lei (刘彦磊), Liang Bin (梁斌). Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states[J]. Chin. Phys. B, 2012, 21(9): 98201-098201.

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Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states

Dynamics of reaction of O with H₂ and its isotopic variants in different rotational excited states

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