The effect of collision energy on the stereo-dynamics of the reaction H(2S)+NH(X3∑-, v=0, j=0)→N(4S)+H2

doi:10.1088/1674-1056/22/6/068201

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 68201-068201.doi: 10.1088/1674-1056/22/6/068201

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

The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂

何缔, 王美山, 杨传路, 姜志军

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2012-09-11 修回日期:2012-11-26 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂

He Di (何缔), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Jiang Zhi-Jun (姜志军)

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Received:2012-09-11 Revised:2012-11-26 Online:2013-05-01 Published:2013-05-01
Contact: Wang Mei-Shan E-mail:mswang1971@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

摘要/Abstract

摘要： The quasi-classical trajectory (QCT) is calculated to study the stereo-dynamics properties of the title reaction H(²S)+NH(X³∑^-)→N(⁴S)+H₂ on the ground state ⁴A" potential energy surface (PES) construced by Zhai and Han [2011 J. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-k' distribution and product polarization of H₂ are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase of the collision energy, the scattering directions of products change from backward scattering to forward scattering. The distribution of P(θ _r) is strongly dependent on collision energy below the lower collision energy (about 11.53 kcal/mol). In addition, the P(φ_r) distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining stereo-dynamics of the title reaction.

关键词: stereo-dynamics, quasi-classical trajectory method, vector correlation, collision energy

Abstract: The quasi-classical trajectory (QCT) is calculated to study the stereo-dynamics properties of the title reaction H(²S)+NH(X³∑^-)→N(⁴S)+H₂ on the ground state ⁴A" potential energy surface (PES) construced by Zhai and Han [2011 J. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-k' distribution and product polarization of H₂ are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase of the collision energy, the scattering directions of products change from backward scattering to forward scattering. The distribution of P(θ _r) is strongly dependent on collision energy below the lower collision energy (about 11.53 kcal/mol). In addition, the P(φ_r) distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining stereo-dynamics of the title reaction.

Key words: stereo-dynamics, quasi-classical trajectory method, vector correlation, collision energy

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution) 82.20.Hf (Product distribution)

何缔, 王美山, 杨传路, 姜志军. The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂[J]. 中国物理B, 2013, 22(6): 68201-068201.

He Di (何缔), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Jiang Zhi-Jun (姜志军). The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂[J]. Chin. Phys. B, 2013, 22(6): 68201-068201.

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The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂

The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂

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