| Theoretical study of stereodynamics for the reaction O（3P）+D2（v= 0,j=0） → OD+D and isotope effect |
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| 引用本文： | 许增慧,宗福建.Theoretical study of stereodynamics for the reaction O（3P）+D2（v= 0,j=0） → OD+D and isotope effect[J].中国物理 B,2011(6):189-196. |
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| 作者姓名： | 许增慧 宗福建 |
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| 作者单位： | School of Physics, Shandong University,Jinan 250100, China |
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| 基金项目： | Acknowledgements The authors thank Prof. Han Ke-Li for providing the stereodynamics QCT code and thank Dr. Chu Tian-Shu for providing the potential energy surface. |
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| 摘 要： | Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(3P) + D2 (v = 0, j = 0) → OD + D. By running trajectories on the 3A and 3A potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P (θr) and P (φr) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(3P) + H2 (v = 0, j = 0) → H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on P (θr) and PDDCSs of the 3A PES while the opposite on P (φr) of the 3A potential energy surface.
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| 关 键 词： | chemical stereodynamics quasiclassical trajectory calculation isotope effect vector correlation |
Theoretical study of stereodynamics for the reaction O（3p） ＋D2 （v=0, j=0） →OD＋D and isotope effect |
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| Xu Zeng-Hui and Zong Fu-Jian.Theoretical study of stereodynamics for the reaction O（3p） ＋D2 （v=0, j=0） →OD＋D and isotope effect[J].Chinese Physics B,2011(6):189-196. |
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| Authors: | Xu Zeng-Hui and Zong Fu-Jian |
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| Institution: | Xu Zeng-Hui and Zong Fu-Jian( School of Physics, Shandong University, Jinan 250100, China) |
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| Abstract: | chemical stereodynamics, quasiclassical trajectory calculation, isotope effect, vector correlation |
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| Keywords: | chemical stereodynamics quasiclassical trajectory calculation isotope effect vector correlation |
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