Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks

	Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks
	Xu, Xin ; Chen, Jun; Zhang, Dong H.1
刊名	chinese journal of chemical physics
	2014-08-01
卷号	27 期号:4 页码:373-379
关键词	Potential energy surface Neural networks Ab inito CH5
英文摘要	a global potential energy surface (pes) for the h+ch4 <-> h-2+ch3 reaction has been constructed using the neural networks method based on 47783 high level ab initio geometry points. extensive quasi-classical trajectories and quantum scattering calculations were carried out to check the convergence of the pes. this pes, fully converged with respect to the fitting procedure and the number of ab initio points, has a very small fitting error, and is much faster on evaluation than the modified shepard interpolating pes, representing the best available pes for this benchmark polyatomic system.
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]	abstraction reaction dynamics ; transition-state theory ; stretch excited chd3 ; quantum dynamics ; feedforward networks ; simplest reaction ; h+ch4 reaction ; carbon-atom ; h-atoms ; chemistry
收录类别	SCI
语种	英语
WOS记录号	WOS:000341123700001
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145683]
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.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
推荐引用方式 GB/T 7714	Xu, Xin,Chen, Jun,Zhang, Dong H.. Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks[J]. chinese journal of chemical physics,2014,27(4):373-379.
APA	Xu, Xin,Chen, Jun,&Zhang, Dong H..(2014).Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks.chinese journal of chemical physics,27(4),373-379.
MLA	Xu, Xin,et al."Global Potential Energy Surface for the H+CH4 <-> H-2+CH3 Reaction using Neural Networks".chinese journal of chemical physics 27.4(2014):373-379.