Stereodynamics study of the exchange reaction O(3P) + CH4→H + OCH3

doi:10.1088/1674-1056/22/6/068202

Abstract A new London-Eyring-Polanyi-Sato potential energy surface is employed in this work to study the stereo properties of the O(³P) + CH₄ → H + CH₃O reaction in its rovibrationally ground state using the quasiclassical trajectory method (QCT). Our calculations are performed at a range of collision energies, E_c = 1.5 eV~3.5 eV, and the excitation function obtained by the QCT method accords well with the experimental data. The product rotational polarization is calculated, and the product shows a strong rotational polarization in the centre-of-mass coordinate system. The orientation of the product rotational angular momenta is sensitive to the increase in collision energy, and the alignment of the product rotational angular momenta shows some of the properties of the heavy heavy-light mass combination reactions. In the isotopic substituted reaction study, when the H atoms in methane are replaced by D atoms, the rotational polarization is obviously reduced. The polarization-dependent differential cross section is also studied by this QCT calculation to provide detailed information about the rotational alignment and orientation of the product.

Keywords: quasiclassical trajectory method potential energy surface product polarization isotope effect

Received: 10 November 2012
Revised: 27 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.Kh	(Potential energy surfaces for chemical reactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10604012 and 10974023) and the Program for Liaoning Excellent Talents in University, China (Grant No. LJQ2012002).

Corresponding Authors: Chen Mao-Du
E-mail: mdchen@dlut.edu.cn

Cite this article:

Cheng Da-Hai (程大海), Yuan Jiu-Chuang (袁久闯), Yang Tian-Gang (杨天罡), Chen Mao-Du (陈茂笃) Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃ 2013 Chin. Phys. B 22 068202

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Stereodynamics study of the exchange reaction O(3P) + CH4→H + OCH3

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Stereodynamics study of the exchange reaction O(³P) + CH₄→H + OCH₃