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Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
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
2017-10-15
DOI10.1002/jcc.24886
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
关键词[WOS]MOLECULAR-ORBITAL METHODS ; GAUSSIAN-BASIS SETS ; THERMOCHEMICAL KINETICS ; QUANTUM DYNAMICS ; APPROXIMATION ; EXCHANGE ; DIMENSIONALITY ; PERFORMANCES ; PREDICTIONS ; RESONANCES
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.
语种英语
WOS记录号WOS:000409011400005
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/149963
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Chen, Jun,Su, Neil Qiang,Xu, Xin,&Zhang, Dong H..(2017).Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.JOURNAL OF COMPUTATIONAL CHEMISTRY,38(27),2326-2334.
MLA Chen, Jun,et al."Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional".JOURNAL OF COMPUTATIONAL CHEMISTRY 38.27(2017):2326-2334.
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