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题名: Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
作者: Chen, Jun1;  Su, Neil Qiang2;  Xu, Xin2;  Zhang, Dong H.3, 4
关键词: XYG3 ;  doubly hybrid ;  density functional theory ;  potential energy surface ;  quantum dynamics ;  rate coefficients
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2017-10-15
DOI: 10.1002/jcc.24886
卷: 38, 期:27, 页:2326-2334
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The potential energy surface (PES) for the H+CH4 system has been constructed with the recently developed XYG3 doubly hybrid functional, while those with the standard B3LYP hybrid functional, and the MOller-Plesset perturbation theory up to the second order (MP2) are also presented for comparison. Quantum dynamics studies demonstrated that satisfactory results on the reaction probabilities and the rate coefficients can be obtained on top of the XYG3-PES, as compared to the results based on the highly accurate, yet expensive, CCSD(T)-PES (Li et al., J. Chem. Phys. 2015, 142, 204302). Further investigation suggested that the XYG3 functional is useful in providing accurate rate coefficients for some larger systems involving H atom abstractions. (c) 2017 Wiley Periodicals, Inc.
关键词[WOS]: MOLECULAR-ORBITAL METHODS ;  GAUSSIAN-BASIS SETS ;  THERMOCHEMICAL KINETICS ;  QUANTUM DYNAMICS ;  APPROXIMATION ;  EXCHANGE ;  DIMENSIONALITY ;  PERFORMANCES ;  PREDICTIONS ;  RESONANCES
语种: 英语
WOS记录号: WOS:000409011400005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/149963
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.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Xiamen 361005, Peoples R China
2.Fudan Univ, Dept Chem, MOE Lab Computat Phys Sci, Shanghai Key Lab Mol Catalysis & Innovat Mat,Coll, Shanghai 200433, Peoples R China
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

Recommended Citation:
Chen, Jun,Su, Neil Qiang,Xu, Xin,et al. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2017,38(27):2326-2334.
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