DICP OpenIR
A global potential energy surface for the H-2 + OH <-> H2O + H reaction using neural networks
Chen, Jun1,2; Xu, Xin1,2; Xu, Xin3; Zhang, Dong H.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
2013-04-21
DOI10.1063/1.4801658
138期:15
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]VIBRATIONAL-STATE CONTROL ; NEURAL-NETWORKS ; BIMOLECULAR REACTION ; RATE COEFFICIENTS ; 4-ATOM REACTION ; H-ATOMS ; DYNAMICS ; CHEMISTRY ; H2O ; RELAXATION
英文摘要A global potential energy surface for the H-2 + OH <-> H2O + H reaction has been constructed using the neural networks method based on similar to 17 000 ab initio energies calculated at UCCSD(T)-F12a/AVTZ level of theory. Time-dependent wave packet calculations showed that the new potential energy surface is very well converged with respect to the number of ab initio data points, as well as to the fitting process. Various tests revealed that the new surface is considerably more smooth and accurate than the existing YZCL2 and XXZ surfaces, representing the best available potential energy surface for the benchmark four-atom system. Equally importantly, the number of ab initio energies required to obtain the well converged potential energy surface is rather limited, indicating the neural network fitting is a powerful method to construct accurate potential energy surfaces for polyatomic reactions. (C) 2013 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.4801658]
语种英语
WOS记录号WOS:000317814900015
引用统计
被引频次:82[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137571
专题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
3.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China
推荐引用方式
GB/T 7714
Chen, Jun,Xu, Xin,Xu, Xin,et al. A global potential energy surface for the H-2 + OH <-> H2O + H reaction using neural networks[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(15).
APA Chen, Jun,Xu, Xin,Xu, Xin,&Zhang, Dong H..(2013).A global potential energy surface for the H-2 + OH <-> H2O + H reaction using neural networks.JOURNAL OF CHEMICAL PHYSICS,138(15).
MLA Chen, Jun,et al."A global potential energy surface for the H-2 + OH <-> H2O + H reaction using neural networks".JOURNAL OF CHEMICAL PHYSICS 138.15(2013).
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Chen, Jun]的文章
[Xu, Xin]的文章
[Xu, Xin]的文章
百度学术
百度学术中相似的文章
[Chen, Jun]的文章
[Xu, Xin]的文章
[Xu, Xin]的文章
必应学术
必应学术中相似的文章
[Chen, Jun]的文章
[Xu, Xin]的文章
[Xu, Xin]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。