A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

	A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system
	Li, Jun 1,2; Chen, Jun3,4 ; Zhao, Zhiqiang 3,4; Xie, Daiqian 5; Zhang, Dong H.3,4; Guo, Hua 2
刊名	journal of chemical physics
	2015-05-28
卷号	142 期号:20 页码:204302
通讯作者	李军 ; 张东辉
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.
学科主题	物理化学
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000355919300015
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/143723]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 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.,&Guo, Hua.(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.