Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(3P)+OH (X2∏)→CO(X1S+)+H(2S) reaction

doi:10.1088/1674-1056/22/12/128201

中国物理B ›› 2013, Vol. 22 ›› Issue (12): 128201-128201.doi: 10.1088/1674-1056/22/12/128201

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

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P)+OH (X²∏)→CO(X¹S⁺)+H(²S) reaction

王远鹏^a, 赵美玉^b, 姚舜怀^c, 宋朋^a, 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

收稿日期:2013-02-21 修回日期:2013-05-09 出版日期:2013-10-25 发布日期:2013-10-25
基金资助:
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).

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

Received:2013-02-21 Revised:2013-05-09 Online:2013-10-25 Published:2013-10-25
Contact: Song Peng, Ma Feng-Cai E-mail:songpeng@lnu.edu.cn;fcma@lnu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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(θ_r) and P(Φ_r) 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.

关键词: quasi-classical trajectory, initial states, stereodynamics, polarization, collision energy

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(θ_r) and P(Φ_r) 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.

Key words: quasi-classical trajectory, initial states, stereodynamics, polarization, collision energy

中图分类号: (Collision theories; trajectory models)

82.20.Fd

71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

王远鹏, 赵美玉, 姚舜怀, 宋朋, 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[J]. 中国物理B, 2013, 22(12): 128201-128201.

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[J]. Chin. Phys. B, 2013, 22(12): 128201-128201.

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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

Theoretical prediction of the optimal conditions for observing the stereodynamical vector properties of the C(³P)+OH (X²∏)→CO(X¹S⁺)+H(²S) reaction

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