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H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals
Su, Neil Qiang1; Chen, Jun2,3; Sun, Zhigang2,3; Zhang, Dong H.2,3; Xu, Xin1
刊名JOURNAL OF CHEMICAL PHYSICS
2015-02-28
DOI10.1063/1.4913196
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
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
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.
语种英语
WOS记录号WOS:000350548000008
引用统计
被引频次:10[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/321008/146052
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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).
APA Su, Neil Qiang,Chen, Jun,Sun, Zhigang,Zhang, Dong H.,&Xu, Xin.(2015).H + H-2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals.JOURNAL OF CHEMICAL PHYSICS,142(8).
MLA Su, Neil Qiang,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".JOURNAL OF CHEMICAL PHYSICS 142.8(2015).
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