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题名: Communication: An accurate global potential energy surface for the OH plus CO -> H + CO2 reaction using neural networks
作者: 陈俊1, 2;  Xu, Xin1, 2;  Xu, Xin3;  Zhang, Dong H.1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-06-14
DOI: 10.1063/1.4811109
卷: 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
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.
关键词[WOS]: NEURAL-NETWORKS ;  H+CO2 REACTION ;  CHEMISTRY ;  DYNAMICS ;  OH+CO
语种: 英语
WOS记录号: WOS:000320675800004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137751
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
3.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

Recommended Citation:
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).
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