Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(2S)+NH(v=0, j=0, 2, 5, 10)→N(4S)+H2

doi:10.1088/1674-1056/25/8/083402

中国物理B ›› 2016, Vol. 25 ›› Issue (8): 83402-083402.doi: 10.1088/1674-1056/25/8/083402

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂

Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路)

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

收稿日期:2016-01-27 修回日期:2016-04-20 出版日期:2016-08-05 发布日期:2016-08-05
通讯作者: Yong-Jiang Yu E-mail:y13225457193@163.com
基金资助:
Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. 2016ZRB01066) and the University Student's Science and Technology Innovation Fund of Ludong University, China (Grant No. 131007).

Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂

Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路)

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

Received:2016-01-27 Revised:2016-04-20 Online:2016-08-05 Published:2016-08-05
Contact: Yong-Jiang Yu E-mail:y13225457193@163.com
Supported by:
Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. 2016ZRB01066) and the University Student's Science and Technology Innovation Fund of Ludong University, China (Grant No. 131007).

摘要/Abstract

摘要： The stereodynamical properties of H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂ reactions are studied in this paper by using the quasi-classical trajectory (QCT) method with different collision energies on the double many-body expansion (DMBE) potential energy surface (PES) (Poveda L A and Varandas A J C 2005Phys. Chem. Chem. Phys. 7 2867). In a range of collision energy from 2 to 20 kcal/mol, the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v=0 and j=0, 2, 5, 10 respectively. The distributions of P(θ_r), P(φ_r), P(θ_r, φ_r), (2π/σ)(dσ₀₀/dω_t) differential cross-section (DCSs) and integral cross-sections(ICSs) are calculated. The ICSs, computed for collision energies from 2 kcal/mol to 20 kcal/mol, for the ground state are in good agreement with the cited data. The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j', the k-k'-j', and the k-k' correlations. In addition, the DCS is found to be susceptible to collision energy, but it is not significantly affected by the rotational excitation of reagent.

关键词: quasi-classical trajectory method, stereodynamics, potential energy surface, vector correlation

Abstract: The stereodynamical properties of H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂ reactions are studied in this paper by using the quasi-classical trajectory (QCT) method with different collision energies on the double many-body expansion (DMBE) potential energy surface (PES) (Poveda L A and Varandas A J C 2005Phys. Chem. Chem. Phys. 7 2867). In a range of collision energy from 2 to 20 kcal/mol, the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v=0 and j=0, 2, 5, 10 respectively. The distributions of P(θ_r), P(φ_r), P(θ_r, φ_r), (2π/σ)(dσ₀₀/dω_t) differential cross-section (DCSs) and integral cross-sections(ICSs) are calculated. The ICSs, computed for collision energies from 2 kcal/mol to 20 kcal/mol, for the ground state are in good agreement with the cited data. The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j', the k-k'-j', and the k-k' correlations. In addition, the DCS is found to be susceptible to collision energy, but it is not significantly affected by the rotational excitation of reagent.

Key words: quasi-classical trajectory method, stereodynamics, potential energy surface, vector correlation

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Kh (Potential energy surfaces for chemical reactions)

王伟, 于永江, 赵刚, 杨传路. Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂[J]. 中国物理B, 2016, 25(8): 83402-083402.

Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路). Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂[J]. Chin. Phys. B, 2016, 25(8): 83402-083402.

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Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂

Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂

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