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Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(3P)+OH (X2∏)→CO(X1S+)+H(2S) reaction |
| Wang Yuan-Peng (王远鹏)a, Zhao Mei-Yu (赵美玉)b, Yao Shun-Huai (姚舜怀)c, Song Peng (宋朋)a, Ma Feng-Cai (马凤才)a |
a Department of Physics, Liaoning University, Shenyang 110036, China;
b Institute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China;
c School of Physics, Peking University, Beijing 100871, China |
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Abstract The best optimal initial reactant state and collision energy for observing the stereodynamical vector properties of the title reaction in the ground electronic state X2A’ potential energy surface (PES)[Zanchet et al. 2006 J. Phys. Chem. A 110 12017] are theoretically predicted using the quasi-classical trajectory (QCT) method for the first time. The calculated results reveal that the smallest value of the rotational quantum number j, larger vibrational quantum number v, and the lower strength of collision energy should be selected for offering the most obvious picture about the stereodynamical vector properties. Polarization-dependent differential cross sections and the angular momentum alignment distribution, P(θr) and P(Φr) in the center-of-mass frame, are obtained to gain an insight into the alignment and orientation of the product molecules. The rotational angular momentum vector j’ of CO is aligned to be perpendicular to reagent relative velocity k. The product polarizations align along the y axis, pointing to the positive direction of the y axis. A new method is developed to investigate massive reactions with various initial states and to further study the vector properties of the fundamental reactions in detail.
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Received: 21 February 2013
Revised: 09 May 2013
Accepted manuscript online:
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PACS:
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82.20.Fd
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(Collision theories; trajectory models)
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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| Fund: Project supported by the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology, China (Grant No. F12-254-1-00), the National Natural Science Foundation of China (Grant No. 11274149), and the Natural Science Foundation of Liaoning Province, China (Grant No. 20111035). |
Corresponding Authors:
Song Peng, Ma Feng-Cai
E-mail: songpeng@lnu.edu.cn;fcma@lnu.edu.cn
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Cite this article:
Wang Yuan-Peng (王远鹏), Zhao Mei-Yu (赵美玉), Yao Shun-Huai (姚舜怀), Song Peng (宋朋), Ma Feng-Cai (马凤才) Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(3P)+OH (X2∏)→CO(X1S+)+H(2S) reaction 2013 Chin. Phys. B 22 128201
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