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学科主题物理化学
Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks
Liu TianHui; Fu BiNa; Zhang Dong H1; Zhang DH(张东辉)
关键词Potential Energy Surface Dft Calculations Neural Networks Wave Packet Six-dimensional
刊名SCIENCE CHINA-CHEMISTRY
2014
DOI10.1007/s11426-013-5005-7
57期:1页:147-155
收录类别SCI
合作性质
文章类型Article
部门归属11
项目归属1102
产权排名待补充
WOS标题词Science & Technology ; Physical Sciences
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; QUANTUM-DYNAMICS ; VIBRATIONAL-EXCITATION ; CU(111) SURFACE ; DIFFRACTIVE SCATTERING ; TRANSLATIONAL ENERGY ; BASIS-SET ; H-2 ; ADSORPTION
英文摘要We constructed a six-dimensional potential energy surface (PES) for the dissociative chemisorption of HCl on Au(111) using the neural networks method based on roughly 70000 energies obtained from extensive density functional theory (DFT) calculations. The resulting PES is accurate and smooth, based on the small fitting errors and good agreement between the fitted PES and the direct DFT calculations. Time-dependent wave packet calculations show that the potential energy surface is very well converged with respect to the number of DFT data points, as well as to the fitting process. The dissociation probabilities of HCl initially in the ground rovibrational state from six-dimensional quantum dynamical calculations are quite different from the four-dimensional fixed-site calculations, indicating it is essential to perform full-dimensional quantum dynamical studies for the title molecule-surface interaction system.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000329110100018
引用统计
被引频次:26[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/321008/119774
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉)
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
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Liu TianHui,Fu BiNa,Zhang Dong H,et al. Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks[J]. SCIENCE CHINA-CHEMISTRY,2014,57(1):147-155.
APA Liu TianHui,Fu BiNa,Zhang Dong H,&张东辉.(2014).Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks.SCIENCE CHINA-CHEMISTRY,57(1),147-155.
MLA Liu TianHui,et al."Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks".SCIENCE CHINA-CHEMISTRY 57.1(2014):147-155.
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