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学科主题: 物理化学
题名: Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks
作者: Liu TianHui;  Fu BiNa;  Zhang Dong H1
通讯作者: 张东辉
关键词: potential energy surface ;  DFT calculations ;  neural networks ;  wave packet ;  six-dimensional
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2014
DOI: 10.1007/s11426-013-5005-7
卷: 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
类目[WOS]: Chemistry, Multidisciplinary
资助者: 1,1
研究领域[WOS]: Chemistry
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000329110100018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119774
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.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

Recommended Citation:
Liu TianHui,Fu BiNa,Zhang Dong H. 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.
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