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Communication: An accurate global potential energy surface for the OH plus CO -> H + CO2 reaction using neural networks
Chen, Jun1,2; Xu, Xin1,2; Xu, Xin3; Zhang, Dong H.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2013-06-14
DOI10.1063/1.4811109
138期:22
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]NEURAL-NETWORKS ; H+CO2 REACTION ; CHEMISTRY ; DYNAMICS ; OH+CO
英文摘要We report a new global potential energy surface of the HOCO system based on the F12 correction of unrestricted coupled-cluster with singles doubles and approximative triples using the augmented correlation-consistent polarized valence triple-zeta basis set (UCCSD(T)-F12/AVTZ), fitted by using the neural networks. Quantum dynamics calculations confirmed the satisfactory convergence of surface with respect to the number of data points and fitting process. It is found that the total reaction probabilities and complex-formation probabilities obtained on the present surface differ considerably with those obtained on the potential energy surface recently reported by Li et al. [J. Chem. Phys. 136, 041103 (2012)]. Various comparisons revealed that the present surface is substantially more accurate than that surface, representing the best available potential energy surface for this benchmark complex-forming four-atom system. (C) 2013 AIP Publishing LLC.
语种英语
WOS记录号WOS:000320675800004
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被引频次:68[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137751
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
3.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China
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GB/T 7714
Chen, Jun,Xu, Xin,Xu, Xin,et al. Communication: An accurate global potential energy surface for the OH plus CO -> H + CO2 reaction using neural networks[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(22).
APA Chen, Jun,Xu, Xin,Xu, Xin,&Zhang, Dong H..(2013).Communication: An accurate global potential energy surface for the OH plus CO -> H + CO2 reaction using neural networks.JOURNAL OF CHEMICAL PHYSICS,138(22).
MLA Chen, Jun,et al."Communication: An accurate global potential energy surface for the OH plus CO -> H + CO2 reaction using neural networks".JOURNAL OF CHEMICAL PHYSICS 138.22(2013).
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