Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks
文献类型：期刊论文
| 作者 | Liu TianHui; Fu BiNa; Zhang Dong H1 |
| 刊名 | science china-chemistry
 |
| 出版日期 | 2014 |
| 卷号 | 57期号:1页码:147-155 |
| 关键词 | potential energy surface DFT calculations neural networks wave packet six-dimensional |
| 产权排序 | 待补充 |
| 通讯作者 | 张东辉 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 155 |
| 语种 | 英语 |
| WOS记录号 | WOS:000329110100018 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119774]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liu TianHui,Fu BiNa,&Zhang Dong H.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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