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题名: H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals
作者: Su, Neil Qiang1;  陈俊2, 3;  Sun, Zhigang2, 3;  Zhang, Dong H.2, 3;  Xu, Xin1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-02-28
DOI: 10.1063/1.4913196
卷: 142, 期:8
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
英文摘要: The potential energy surfaces for the H + H-2 exchange reaction are determined, using the standard Becke-3_parameter-Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional and the recently developed XYG3 type (xDH) doubly hybrid functionals. Quantum dynamical results calculated on these density functional theory surfaces revealed that the accuracy for the surfaces from the xDH functionals is quite satisfactory as compared to the benchmark Boothroyd-Keogh-Martin-Peterson-2 surface, whereas B3LYP is wholly inadequate in describing this simplest reaction despite the fact that it has been widely used to study reactions in complex systems. It is shown that further improvements can be achieved if the xDH functional parameters are fine-tuned to be reaction specific. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  DENSITY-FUNCTIONAL THEORY ;  CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  THERMOCHEMICAL KINETICS ;  QUANTUM DYNAMICS ;  REACTIVE SCATTERING ;  NEURAL-NETWORKS ;  EXCHANGE-REACTION ;  H+H-2 REACTION
语种: 英语
WOS记录号: WOS:000350548000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146052
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.Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat, Shanghai Key Lab Mol Catalysis & Innovat Mat, MOE Lab Computat Phys Sci,Dept Chem, Shanghai 200433, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Su, Neil Qiang,Chen, Jun,Sun, Zhigang,et al. H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(8).
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