Theoretical study of stereodynamics for the N+H2/D2/T2 reactions

doi:10.1088/1674-1056/23/12/123401

›› 2014, Vol. 23 ›› Issue (12): 123401-123401.doi: 10.1088/1674-1056/23/12/123401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions

李永庆^{a b}, 赵金峰^a, 张永嘉^a, 迟晓琳^a, 丁勇^a, 马凤才^a

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

收稿日期:2014-05-13 修回日期:2014-07-17 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141 and 11274149), the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology, China (Grant No. F12-254-1-00), the Scientific Research Foundation for Doctors of Liaoning University, the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil, the China Postdoctoral Science Foundation (Grant No. 2014M550158), and the Program for Liaoning Excellent Talents in University (Grant No. LJQ2014001).

Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions

Li Yong-Qing (李永庆)^{a b}, Zhao Jin-Feng (赵金峰)^a, Zhang Yong-Jia (张永嘉)^a, Chi Xiao-Lin (迟晓琳)^a, Ding Yong (丁勇)^a, Ma Feng-Cai (马凤才)^a

a Department of Physics, Liaoning University, Shenyang 110036, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2014-05-13 Revised:2014-07-17 Online:2014-12-15 Published:2014-12-15
Contact: Li Yong-Qing, Ding Yong E-mail:yqli@lnu.edu.cn;yongding@lnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141 and 11274149), the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology, China (Grant No. F12-254-1-00), the Scientific Research Foundation for Doctors of Liaoning University, the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil, the China Postdoctoral Science Foundation (Grant No. 2014M550158), and the Program for Liaoning Excellent Talents in University (Grant No. LJQ2014001).

摘要/Abstract

摘要： The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH₂(1²A') potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P(θ_r), P(φ_r), and P(θ_r, φ_r) with different collision energies and target molecules H₂/D₂/T₂ are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the “in-plane” mechanism through the calculated distribution function P(θ_r, φ_r). The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.

关键词: quasi-classical trajectory method, stereodynamics, potential energy surface, product polarization

Abstract: The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH₂(1²A') potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward–backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P(θ_r), P(φ_r), and P(θ_r, φ_r) with different collision energies and target molecules H₂/D₂/T₂ are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the “in-plane” mechanism through the calculated distribution function P(θ_r, φ_r). The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.

Key words: quasi-classical trajectory method, stereodynamics, potential energy surface, product polarization

中图分类号: (Chemical reactions)

34.50.Lf

34.50.-s (Scattering of atoms and molecules) 31.15.xv (Molecular dynamics and other numerical methods)

李永庆, 赵金峰, 张永嘉, 迟晓琳, 丁勇, 马凤才. Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions[J]. , 2014, 23(12): 123401-123401.

Li Yong-Qing (李永庆), Zhao Jin-Feng (赵金峰), Zhang Yong-Jia (张永嘉), Chi Xiao-Lin (迟晓琳), Ding Yong (丁勇), Ma Feng-Cai (马凤才). Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions[J]. Chin. Phys. B, 2014, 23(12): 123401-123401.

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Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions

Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions

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