State-to-state quantum dynamics of the N(4S)+H2(X1∑+)→NH(X3∑-)+H reaction and its reaction mechanism analysis

Zhang Jing; Gao Shoubao; Wu Hui; Meng Qingtian

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State-to-state quantum dynamics of the N(4S)+H2(X1∑+)→NH(X3∑-)+H reaction and its reaction mechanism analysis

Zhang Jing 1,Gao Shoubao 1,Wu Hui 2,Meng Qingtian 1 *

1.College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

2.State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics,

*Correspondence author

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Funding: Project supported by the Doctoral Program Foundation of Institution of Higher Education of China（No.20123704110002）, Natural Science Foundation of Shandong Province, China（No.ZR2014AM022）

Opened online:20 April 2015

Accepted by: none

Citation: Zhang Jing,Gao Shoubao,Wu Hui.State-to-state quantum dynamics of the N(4S)+H2(X1∑+)→NH(X3∑-)+H reaction and its reaction mechanism analysis[OL]. [20 April 2015] http://en.paper.edu.cn/en_releasepaper/content/4638939

Quantum state-to-state dynamics of the reaction is reported on an accurate novel potential energy surface constructed by Zhai et al.(J. Chem. Phys. 135, 104314(2011)). The time-dependent wave packet method, which is implemented on graphics processing units, has been 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 scattering, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanism exist in the case of high collision energies.

Keywords:state-to-state quantum dynamics； time dependent wave packet,；differential cross section； N(4S)+H2

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