Effect of ro-vibrational excitation of NeH+ on the stereodynamics forthe reactions H+NeH+ (v=1-3, j=1, 3, 5)→ H2++Ne

doi:10.1088/1674-1056/22/2/028201

中国物理B ›› 2013, Vol. 22 ›› Issue (2): 28201-028201.doi: 10.1088/1674-1056/22/2/028201

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

Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne

尹淑慧^a, 邹静涵^a, 郭明星^b, 李磊^a, 许雪松^a, 高宏^a, 车丽^a

a Department of Physics, Dalian Maritime University, Dalian 116026, China;
b Environmental Science and Engineering College, Dalian Maritime University, Dalian 116026, China

收稿日期:2012-04-26 修回日期:2012-07-19 出版日期:2013-01-01 发布日期:2013-01-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11105022) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. 2012QN066 and 2011QN142).

Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne

Yin Shu-Hui (尹淑慧)^a, Zou Jing-Han (邹静涵)^a, Guo Ming-Xing (郭明星)^b, Li Lei (李磊)^a, Xu Xue-Song (许雪松)^a, Gao Hong (高宏)^a, Che Li (车丽)^a

a Department of Physics, Dalian Maritime University, Dalian 116026, China;
b Environmental Science and Engineering College, Dalian Maritime University, Dalian 116026, China

Received:2012-04-26 Revised:2012-07-19 Online:2013-01-01 Published:2013-01-01
Contact: Yin Shu-Hui E-mail:yinsh@dlmu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11105022) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. 2012QN066 and 2011QN142).

摘要/Abstract

摘要： The stereodynamics of the abstraction reaction H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne is studied theoretically with quasi-classical trajectory method on a new ab initio potential energy surface [Lü S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 132 014303]. The effects of vibrational and rotational excitation of reagent molecules on the polarization of product are investigated. The reaction cross sections, the distributions of P(θ_r), P(φ_r), and polarization-dependent differential cross sections (PDDCSs) are calculated. The obtained cross sections indicate that the title reaction is a typical barrierless atom (ion)-ion (molecule) reaction. The initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of title reaction, and the possible reasons for the differences are presented.

关键词: stereodynamics, quasi-classical trajectory, polarization, vibrational excitation, rotational excitation

Abstract: The stereodynamics of the abstraction reaction H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne is studied theoretically with quasi-classical trajectory method on a new ab initio potential energy surface [Lü S J, Zhang P Y, Han K L and He G Z 2012 J. Chem. Phys. 132 014303]. The effects of vibrational and rotational excitation of reagent molecules on the polarization of product are investigated. The reaction cross sections, the distributions of P(θ_r), P(φ_r), and polarization-dependent differential cross sections (PDDCSs) are calculated. The obtained cross sections indicate that the title reaction is a typical barrierless atom (ion)-ion (molecule) reaction. The initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of title reaction, and the possible reasons for the differences are presented.

Key words: stereodynamics, quasi-classical trajectory, polarization, vibrational excitation, rotational excitation

中图分类号: (State selected dynamics and product distribution)

82.20.Bc

82.20.Kh (Potential energy surfaces for chemical reactions)

尹淑慧, 邹静涵, 郭明星, 李磊, 许雪松, 高宏, 车丽. Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne[J]. 中国物理B, 2013, 22(2): 28201-028201.

Yin Shu-Hui (尹淑慧), Zou Jing-Han (邹静涵), Guo Ming-Xing (郭明星), Li Lei (李磊), Xu Xue-Song (许雪松), Gao Hong (高宏), Che Li (车丽). Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne[J]. Chin. Phys. B, 2013, 22(2): 28201-028201.

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Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne

Effect of ro-vibrational excitation of NeH⁺ on the stereodynamics forthe reactions H+NeH⁺ (v=1-3, j=1, 3, 5)→ H₂⁺+Ne

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