Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H-3
文献类型：期刊论文
| 作者 | Dai Wei1,2; Chen Liu-Yang2; Zheng Li-Min2; Yang Ming-Hui2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2015-11-15 |
| 卷号 | 31期号:11页码:2077-2082 |
| 关键词 | Potential energy surface fitting Quasi-classical trajectory method Multi-center partition |
| 英文摘要 | The potential energy surface plays an important role in studying molecular reaction dynamics. In this work, a new method, namely the "multi-center partition" method, is proposed to construct the potential energy surface of H-3 . The optimized function is first determined by comparing the London-Eyring-Polanyi-Sato (LEPS) potential, the many-body expansion potential, and the permutation-invariant polynomial potential. This comparison shows that the permutation-invariant polynomial fitting proposed by Bowman is the most efficient method for describing the topology of the H-3 system. The quasi-classical trajectory method is used to analyze the rationality of those potential energy surfaces. By combining the multi-center partition method with the permutation-invariant polynomial method, the accuracy of the H-3 molecular potential energy surface Is greatly improved and could possibly be used in the fitting of potential energy surfaces in other systems. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | REACTION DYNAMICS ; SHEPARD INTERPOLATION ; PHOTODISSOCIATION ; EXCHANGE ; SYSTEM |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000365456400008 |
| 公开日期 | 2016-01-12 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9065]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Hubei Univ Educ, Sch Phys & Mech & Elect Engn, Wuhan 430205, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dai Wei,Chen Liu-Yang,Zheng Li-Min,et al. Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H-3[J]. ACTA PHYSICO-CHIMICA SINICA,2015,31(11):2077-2082. |
| APA | Dai Wei,Chen Liu-Yang,Zheng Li-Min,&Yang Ming-Hui.(2015).Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H-3.ACTA PHYSICO-CHIMICA SINICA,31(11),2077-2082. |
| MLA | Dai Wei,et al."Application of the Multi-Center Partition Method to Construct the Potential Energy Surface of H-3".ACTA PHYSICO-CHIMICA SINICA 31.11(2015):2077-2082. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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