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题名: Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks
作者: Xu, Xin;  陈俊;  Zhang, Dong H.1
关键词: Potential energy surface ;  Neural networks ;  Ab inito ;  CH5
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-08-01
DOI: 10.1063/1674-0068/27/04/373-379
卷: 27, 期:4, 页:373-379
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: A global potential energy surface (PES) for the H+CH4 <-> H-2+CH3 reaction has been constructed using the neural networks method based on 47783 high level ab initio geometry points. Extensive quasi-classical trajectories and quantum scattering calculations were carried out to check the convergence of the PES. This PES, fully converged with respect to the fitting procedure and the number of ab initio points, has a very small fitting error, and is much faster on evaluation than the modified Shepard interpolating PES, representing the best available PES for this benchmark polyatomic system.
关键词[WOS]: ABSTRACTION REACTION DYNAMICS ;  TRANSITION-STATE THEORY ;  STRETCH EXCITED CHD3 ;  QUANTUM DYNAMICS ;  FEEDFORWARD NETWORKS ;  SIMPLEST REACTION ;  H+CH4 REACTION ;  CARBON-ATOM ;  H-ATOMS ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000341123700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145683
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Xu, Xin,Chen, Jun,Zhang, Dong H.. Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2014,27(4):373-379.
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