DICP OpenIR
Subject Area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)
KeywordPotential Energy Surface Dft Calculations Neural Networks Wave Packet Six-dimensional
Source PublicationSCIENCE CHINA-CHEMISTRY
2014
DOI10.1007/s11426-013-5005-7
Volume57Issue:1Pages:147-155
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1102
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordGENERALIZED GRADIENT APPROXIMATION ; AUGMENTED-WAVE METHOD ; QUANTUM-DYNAMICS ; VIBRATIONAL-EXCITATION ; CU(111) SURFACE ; DIFFRACTIVE SCATTERING ; TRANSLATIONAL ENERGY ; BASIS-SET ; H-2 ; ADSORPTION
AbstractWe 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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
URL查看原文
WOS IDWOS:000329110100018
Citation statistics
Cited Times:34[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119774
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhang DH(张东辉)
Affiliation1.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
GB/T 7714
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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