DICP OpenIR
Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks
Xu, Xin; Chen, Jun; Zhang, Dong H.1
KeywordPotential Energy Surface Neural Networks Ab Inito Ch5
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2014-08-01
DOI10.1063/1674-0068/27/04/373-379
Volume27Issue:4Pages:373-379
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordABSTRACTION REACTION DYNAMICS ; TRANSITION-STATE THEORY ; STRETCH EXCITED CHD3 ; QUANTUM DYNAMICS ; FEEDFORWARD NETWORKS ; SIMPLEST REACTION ; H+CH4 REACTION ; CARBON-ATOM ; H-ATOMS ; CHEMISTRY
AbstractA 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.
Language英语
WOS IDWOS:000341123700001
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145683
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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