Dynamics of the CH4+O(3P)→CH3(ν=0)+OH(ν'=0) reaction

doi:10.1088/1674-1056/27/6/063401

Abstract

The dynamics of the ground-state reaction of CH₄+O(³P) → CH₃(ν=0) +OH(ν'=0) have attracted a great deal of attention both theoretically and experimentally. This rapid communication represents extensive quasi-classical trajectory calculations of the vibrational distributions on a unique full-dimensional ab initio potential energy surface for the title reaction, at the collision energy of relevance to previous crossed molecular beam experiments. The surface is constructed using the all electrons coupled-cluster singles and doubles approach plus quasi-perturbative triple excitations with optimized basis sets. A modified Shepard interpolation method is also employed for the construction. Good agreement between our calculations and the available experimental results has been achieved, opening the door for accurate dynamics on this surface.

Keywords: quasi-classical trajectory calculation vibrational distribution product-scattering distribution combustion reaction

Received: 31 January 2018
Revised: 04 April 2018
Accepted manuscript online:

PACS:	34.10.+x	(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
	31.15.xv	(Molecular dynamics and other numerical methods)
	34.50.Lf	(Chemical reactions)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos.51574016 and 51604018).

Corresponding Authors: Zhong-An Jiang, Ya Peng
E-mail: jza1963@263.net;pengyaustb@sina.com

Cite this article:

Zhong-An Jiang(蒋仲安), Ya Peng(彭亚), Ju-Shi Chen(陈举师), Gui Lan(兰桂), Hao-Yu Lin(林浩宇) Dynamics of the CH₄+O(³P)→CH₃(ν=0)+OH(ν'=0) reaction 2018 Chin. Phys. B 27 063401

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Dynamics of the CH4+O(3P)→CH3(ν=0)+OH(ν'=0) reaction

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Dynamics of the CH₄+O(³P)→CH₃(ν=0)+OH(ν'=0) reaction