| Stereodynamics in reaction O（1D） ＋ CH4 〉OH ＋ CH3 |
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| 引用本文： | 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. |
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| 作者姓名： | 沙广燕 袁久闯 孟长功 陈茂笃 |
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| 作者单位： | [1]School of Chemistry, Experimental Center of Chemistry, Dalian University of Technology, Dalian 116024, China [2]School of Physics and Optoelectronic Technology, and College of Advanced Science and Technology, Dalian University of Technology, Dalian I 16024, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China(Grant Nos.21271037 and 10974023) |
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| 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.
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| 关 键 词： | quasiclassical trajectory method product polarization isotope effect |
| 收稿时间： | 2013-05-22 |
Stereodynamics in reaction O(1D)+CH4→OH+CH3 |
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| Sha Guang-Yan,Yuan Jiu-Chuang,Meng Chang-Gong,Chen Mao-Du.Stereodynamics in reaction O(1D)+CH4→OH+CH3[J].Chinese Physics B,2014,23(1):18202-018202. |
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| Authors: | Sha Guang-Yan Yuan Jiu-Chuang Meng Chang-Gong Chen Mao-Du |
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| Institution: | 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 |
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| Abstract: | |
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| Keywords: | quasiclassical trajectory method product polarization isotope effect |
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