Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(2S)+NH(v=0, j=0, 2, 5, 10)→N(4S)+H2

doi:10.1088/1674-1056/25/8/083402

Abstract The stereodynamical properties of H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂ reactions are studied in this paper by using the quasi-classical trajectory (QCT) method with different collision energies on the double many-body expansion (DMBE) potential energy surface (PES) (Poveda L A and Varandas A J C 2005Phys. Chem. Chem. Phys. 7 2867). In a range of collision energy from 2 to 20 kcal/mol, the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v=0 and j=0, 2, 5, 10 respectively. The distributions of P(θ_r), P(φ_r), P(θ_r, φ_r), (2π/σ)(dσ₀₀/dω_t) differential cross-section (DCSs) and integral cross-sections(ICSs) are calculated. The ICSs, computed for collision energies from 2 kcal/mol to 20 kcal/mol, for the ground state are in good agreement with the cited data. The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j', the k-k'-j', and the k-k' correlations. In addition, the DCS is found to be susceptible to collision energy, but it is not significantly affected by the rotational excitation of reagent.

Keywords: quasi-classical trajectory method stereodynamics potential energy surface vector correlation

Received: 27 January 2016
Revised: 20 April 2016
Accepted manuscript online:

PACS:	34.50.Lf	(Chemical reactions)
	82.20.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the Natural Science Foundation of Shandong Province, China (Grant No. 2016ZRB01066) and the University Student's Science and Technology Innovation Fund of Ludong University, China (Grant No. 131007).

Corresponding Authors: Yong-Jiang Yu
E-mail: y13225457193@163.com

Cite this article:

Wei Wang(王伟), Yong-Jiang Yu(于永江), Gang Zhao(赵刚), Chuan-Lu Yang(杨传路) Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂ 2016 Chin. Phys. B 25 083402

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Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(2S)+NH(v=0, j=0, 2, 5, 10)→N(4S)+H2

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Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂