The effect of collision energy on the stereo-dynamics of the reaction H(2S)+NH(X3∑-, v=0, j=0)→N(4S)+H2

doi:10.1088/1674-1056/22/6/068201

Abstract The quasi-classical trajectory (QCT) is calculated to study the stereo-dynamics properties of the title reaction H(²S)+NH(X³∑^-)→N(⁴S)+H₂ on the ground state ⁴A" potential energy surface (PES) construced by Zhai and Han [2011 J. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-k' distribution and product polarization of H₂ are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase of the collision energy, the scattering directions of products change from backward scattering to forward scattering. The distribution of P(θ _r) is strongly dependent on collision energy below the lower collision energy (about 11.53 kcal/mol). In addition, the P(φ_r) distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining stereo-dynamics of the title reaction.

Keywords: stereo-dynamics quasi-classical trajectory method vector correlation collision energy

Received: 11 September 2012
Revised: 26 November 2012
Accepted manuscript online:

PACS:	82.30.Cf	(Atom and radical reactions; chain reactions; molecule-molecule reactions)
	82.20.Fd	(Collision theories; trajectory models)
	82.20.Hf	(Product distribution)
	82.20.Hf	(Product distribution)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074103, 10974078, and 11174117) and the Discipline Construction Fund of Ludong University, China.

Corresponding Authors: Wang Mei-Shan
E-mail: mswang1971@163.com

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He Di (何缔), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Jiang Zhi-Jun (姜志军) The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂ 2013 Chin. Phys. B 22 068201

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The effect of collision energy on the stereo-dynamics of the reaction H(2S)+NH(X3∑-, v=0, j=0)→N(4S)+H2

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The effect of collision energy on the stereo-dynamics of the reaction H(²S)+NH(X³∑^-, v=0, j=0)→N(⁴S)+H₂