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Chin. Phys. B, 2016, Vol. 25(2): 023401    DOI: 10.1088/1674-1056/25/2/023401

Energy and rotation-dependent stereodynamics of H(2S) + NH(a1Δ)→H2(X1Σg+) + N(2D) reaction

Yong-Qing Li(李永庆)1,2, Yun-Fan Yang(杨云帆)1, Yang Yu(于洋)1, Yong-jia Zhang(张永嘉)1, Feng-Cai Ma(马凤才)1
1. Department of Physics, Liaoning University, Shenyang 110036, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Quasi-classical trajectory calculations are performed to study the stereodynamics of the H(2S) + NH(a1Δ)→H2(X1Σg+) + N(2D) reaction based on the first excited state NH2(12A') potential energy surface reported by Li et al. [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 9644] for the first time. We observe the changes of differential cross-sections at different collision energies and different initial reagent rotational excitations. The influence of collision energy on the k-k' distribution can be attributed to a purely impulsive effect. Initial reagent rotational excitation transforms the reaction mechanism from insertion to abstraction. The effect of initial reagent rotational excitations on k-k' distribution can be explained by the rotational excitation enlarging the rotational rate of reagent NH in the entrance channel to reduce the probability of collision between incidence H atom and H atom of target molecular. We also investigate the changes of vector correlations and find that the rotational angular momentum vector j' of the product H2 is not only aligned, but also oriented along the y axis. The alignment parameter, the disposal of total angular momentum and the reaction mechanism are all analyzed carefully to explain the polarization behavior of the product rotational angular moment.

Keywords:  differential cross section      stereodynamics      rotational excitation      rotational polarization      Vector correlation  
Received:  26 July 2015      Revised:  26 October 2015      Accepted manuscript online: 
PACS:  34.50.Lf (Chemical reactions)  
  34.50.-s (Scattering of atoms and molecules)  
  31.15.xv (Molecular dynamics and other numerical methods)  

Project supported by the National Natural Science Foundation of China (Grant Nos. 11474141and 11274149), the Program for Liaoning Excellent Talents in University, China (Grant No. LJQ2015040), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry, China (Grant No. 2014-1685),and the Special Fund Based Research New Technology of Methanol Conversion and Coal Instead of Oil and the China Postdoctoral Science Foundation (Grant No. 2014M550158).

Corresponding Authors:  Feng-Cai Ma     E-mail:

Cite this article: 

Yong-Qing Li(李永庆), Yun-Fan Yang(杨云帆), Yang Yu(于洋), Yong-jia Zhang(张永嘉), Feng-Cai Ma(马凤才) Energy and rotation-dependent stereodynamics of H(2S) + NH(a1Δ)→H2(X1Σg+) + N(2D) reaction 2016 Chin. Phys. B 25 023401

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