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Chin. Phys. B, 2015, Vol. 24(8): 083104    DOI: 10.1088/1674-1056/24/8/083104

State-to-state quantum dynamics of the N(4S)+H2 (X1Σ+)→NH(X3-)+H(2S) reaction and its reaction mechanism analysis

Zhang Jing (张静)a, Gao Shou-Bao (高守宝)a, Wu Hui (吴慧)b, Meng Qing-Tian (孟庆田)a
a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China;
b State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dlian 116023, China
Abstract  Quantum state-to-state dynamics of the N(4S)+H2 (X1Σ+)→NH(X3-)+H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al. (2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.
Keywords:  state-to-state quantum dynamics      time-dependent wave packet      differential cross section      N(4S)+H2  
Received:  22 January 2015      Revised:  10 March 2015      Accepted manuscript online: 
PACS:  31.15.xv (Molecular dynamics and other numerical methods)  
  34.50.-s (Scattering of atoms and molecules)  
  03.67.Lx (Quantum computation architectures and implementations)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11074151) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2014AM022).
Corresponding Authors:  Meng Qing-Tian     E-mail:

Cite this article: 

Zhang Jing (张静), Gao Shou-Bao (高守宝), Wu Hui (吴慧), Meng Qing-Tian (孟庆田) State-to-state quantum dynamics of the N(4S)+H2 (X1Σ+)→NH(X3-)+H(2S) reaction and its reaction mechanism analysis 2015 Chin. Phys. B 24 083104

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