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Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks
Xu, Xin; Chen, Jun; Zhang, Dong H.1
关键词Potential Energy Surface Neural Networks Ab Inito Ch5
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2014-08-01
DOI10.1063/1674-0068/27/04/373-379
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
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
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.
语种英语
WOS记录号WOS:000341123700001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145683
专题中国科学院大连化学物理研究所
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
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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.
APA Xu, Xin,Chen, Jun,&Zhang, Dong H..(2014).Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks.CHINESE JOURNAL OF CHEMICAL PHYSICS,27(4),373-379.
MLA Xu, Xin,et al."Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks".CHINESE JOURNAL OF CHEMICAL PHYSICS 27.4(2014):373-379.
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