Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional

	Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional
	Xu, Xin 1; Chen, Jun 4; Su, Neil Qiang 1; Zhang, Dong H.2,3
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2017-10-15
卷号	38 期号:27 页码:2326-2334
关键词	XYG3 doubly hybrid density functional theory potential energy surface quantum dynamics rate coefficients
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000409011400005
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/149863]
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.Fudan Univ, Dept Chem, MOE Lab Computat Phys Sci, Shanghai Key Lab Mol Catalysis & Innovat Mat,Coll, Shanghai 200433, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 4.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Xiamen 361005, Peoples R China
推荐引用方式 GB/T 7714	Xu, Xin,Chen, Jun,Su, Neil Qiang,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	Xu, Xin,Chen, Jun,Su, Neil Qiang,&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	Xu, Xin,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.