Stereodynamics in reaction O(1D)+CH4→OH+CH3

doi:10.1088/1674-1056/23/1/018202

中国物理B ›› 2014, Vol. 23 ›› Issue (1): 18202-018202.doi: 10.1088/1674-1056/23/1/018202

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

Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃

沙广燕^a, 袁久闯^b, 孟长功^a, 陈茂笃^b

a School of Chemistry, Experimental Center of Chemistry, Dalian University of Technology, Dalian 116024, China;
b School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

收稿日期:2013-05-22 修回日期:2013-06-08 出版日期:2013-11-12 发布日期:2013-11-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21271037 and 10974023).

Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃

Sha Guang-Yan (沙广燕)^a, Yuan Jiu-Chuang (袁久闯)^b, Meng Chang-Gong (孟长功)^a, Chen Mao-Du (陈茂笃)^b

a School of Chemistry, Experimental Center of Chemistry, Dalian University of Technology, Dalian 116024, China;
b School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

Received:2013-05-22 Revised:2013-06-08 Online:2013-11-12 Published:2013-11-12
Contact: Meng Chang-Gong, Chen Mao-Du E-mail:cgmeng@dlut.edu.cn;mdchen@dlut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21271037 and 10974023).

摘要/Abstract

摘要： A theoretical study of the stereodynamics for reaction O(¹D)+CH₄→OH+CH₃ has been carried out using the quasiclassical trajectory method (QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections (ICSs), differential cross sections (DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.

关键词: quasiclassical trajectory method, product polarization, isotope effect

Abstract: A theoretical study of the stereodynamics for reaction O(¹D)+CH₄→OH+CH₃ has been carried out using the quasiclassical trajectory method (QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections (ICSs), differential cross sections (DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.

Key words: quasiclassical trajectory method, product polarization, isotope effect

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)

沙广燕, 袁久闯, 孟长功, 陈茂笃. Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃[J]. 中国物理B, 2014, 23(1): 18202-018202.

Sha Guang-Yan (沙广燕), Yuan Jiu-Chuang (袁久闯), Meng Chang-Gong (孟长功), Chen Mao-Du (陈茂笃). Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃[J]. Chin. Phys. B, 2014, 23(1): 18202-018202.

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Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃

Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃

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