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学科主题: 物理化学
题名: A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system
作者: Li, Jun1, 2;  陈俊3, 4;  Zhao, Zhiqiang3, 4;  Xie, Daiqian5;  Zhang, Dong H.3, 4;  Guo, Hua2
通讯作者: 李军 ;  张东辉
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-05-28
DOI: 10.1063/1.4921412
卷: 142, 期:20, 页:204302
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 permutationally invariant global potential energy surface (PES) for the H + CH4 system based on similar to 63 000 data points calculated at a high ab initio level (UCCSD(T)-F12a/AVTZ) using the recently proposed permutation invariant polynomial-neural network method. The small fitting error (5.1 meV) indicates a faithful representation of the ab initio points over a large configuration space. The rate coefficients calculated on the PES using tunneling corrected transition-state theory and quasi-classical trajectory are found to agree well with the available experimental and previous quantum dynamical results. The calculated total reaction probabilities (Jtot = 0) including the abstraction and exchange channels using the new potential by a reduced dimensional quantum dynamic method are essentially the same as those on the Xu-Chen-Zhang PES (C) 2015 AIP Publishing LLC.
关键词[WOS]: TRANSITION-STATE THEORY ;  EXTENDED TEMPERATURE INTERVAL ;  THERMAL RATE CONSTANTS ;  ROTOR TARGET MODEL ;  H+CH4 REACTION ;  REDUCED-DIMENSIONALITY ;  REACTION DYNAMICS ;  QUANTUM DYNAMICS ;  SIMPLEST REACTION ;  CH3+H-2 REACTION
语种: 英语
WOS记录号: WOS:000355919300015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143723
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.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400044, Peoples R China
2.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China

Recommended Citation:
Li, Jun,Chen, Jun,Zhao, Zhiqiang,et al. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(20):204302.
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