Stereodynamics in reaction O(1D)+CH4→OH+CH3

doi:10.1088/1674-1056/23/1/018202

Abstract A theoretical study of the stereodynamics for reaction O(¹D)+CH₄→OH+CH₃ has been carried out using the quasiclassical trajectory method (QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections (ICSs), differential cross sections (DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.

Keywords: quasiclassical trajectory method product polarization isotope effect

Received: 22 May 2013
Revised: 08 June 2013
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.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 21271037 and 10974023).

Corresponding Authors: Meng Chang-Gong, Chen Mao-Du
E-mail: cgmeng@dlut.edu.cn;mdchen@dlut.edu.cn

Cite this article:

Sha Guang-Yan (沙广燕), Yuan Jiu-Chuang (袁久闯), Meng Chang-Gong (孟长功), Chen Mao-Du (陈茂笃) Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃ 2014 Chin. Phys. B 23 018202

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Stereodynamics in reaction O(1D)+CH4→OH+CH3

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Stereodynamics in reaction O(¹D)+CH₄→OH+CH₃