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

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

中国物理B ›› 2018, Vol. 27 ›› Issue (6): 63401-063401.doi: 10.1088/1674-1056/27/6/063401

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

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

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)

School of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing 100083, China

收稿日期:2018-01-31 修回日期:2018-04-04 出版日期:2018-06-05 发布日期:2018-06-05
通讯作者: Zhong-An Jiang, Ya Peng E-mail:jza1963@263.net;pengyaustb@sina.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.51574016 and 51604018).

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

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)

School of Civil and Resource Engineering, University of Science and Technology Beijing, Beijing 100083, China

Received:2018-01-31 Revised:2018-04-04 Online:2018-06-05 Published:2018-06-05
Contact: Zhong-An Jiang, Ya Peng E-mail:jza1963@263.net;pengyaustb@sina.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.51574016 and 51604018).

摘要/Abstract

摘要：

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.

关键词: quasi-classical trajectory calculation, vibrational distribution, product-scattering distribution, combustion reaction

Abstract:

Key words: quasi-classical trajectory calculation, vibrational distribution, product-scattering distribution, combustion reaction

中图分类号: (General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))

34.10.+x

31.15.xv (Molecular dynamics and other numerical methods) 34.50.Lf (Chemical reactions)

蒋仲安, 彭亚, 陈举师, 兰桂, 林浩宇. Dynamics of the CH₄+O(³P)→CH₃(ν=0)+OH(ν'=0) reaction[J]. 中国物理B, 2018, 27(6): 63401-063401.

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[J]. Chin. Phys. B, 2018, 27(6): 63401-063401.

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

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

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