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学科主题物理化学
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system
Li, Jun1,2; Chen, Jun3,4; Zhao, Zhiqiang3,4; Xie, Daiqian5; Zhang, Dong H.3,4; Guo, Hua2; Li J(李军); Zhang DH(张东辉)
刊名JOURNAL OF CHEMICAL PHYSICS
2015-05-28
DOI10.1063/1.4921412
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
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
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.
语种英语
WOS记录号WOS:000355919300015
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143723
专题中国科学院大连化学物理研究所
通讯作者Li J(李军); Zhang DH(张东辉)
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
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GB/T 7714
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.
APA Li, Jun.,Chen, Jun.,Zhao, Zhiqiang.,Xie, Daiqian.,Zhang, Dong H..,...&张东辉.(2015).A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system.JOURNAL OF CHEMICAL PHYSICS,142(20),204302.
MLA Li, Jun,et al."A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system".JOURNAL OF CHEMICAL PHYSICS 142.20(2015):204302.
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