Partial potential energy surface and its applications (I): Conception, method of construction and several examples
文献类型：期刊论文
| 作者 | Sun, XM; Wang, HY; Cai, ZT |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2005-03-14 |
| 卷号 | 63期号:5页码:372-376 |
| 关键词 | Potential Energy Suface Partial Potential Energy Surface Reaction Pathway Dynamic Eyring Lake Scattering Resonance State |
| ISSN号 | 0567-7351 |
| 英文摘要 | The conception of partial potential energy surface (PPES) was presented in this paper. PPES can be extracted from complete potential energy surface (CPES), otherwise, it can be constructed with ab initio method. For the systems of F + H-2-> FH + H, H + H-2-> H-2 + H, I + HI -> IH + I and Na + I-2-> Na+ + I-2(-), the construction and applications of PPES were proposed as typical examples. It can be seen that the applications of PPES show remarkable virtue in analyzing the reaction mechanism and the formation of scattering resonance state. |
| 语种 | 英语 |
| WOS记录号 | WOS:000227653400005 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56819]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Cai, ZT |
| 作者单位 | 1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, XM,Wang, HY,Cai, ZT. Partial potential energy surface and its applications (I): Conception, method of construction and several examples[J]. ACTA CHIMICA SINICA,2005,63(5):372-376. |
| APA | Sun, XM,Wang, HY,&Cai, ZT.(2005).Partial potential energy surface and its applications (I): Conception, method of construction and several examples.ACTA CHIMICA SINICA,63(5),372-376. |
| MLA | Sun, XM,et al."Partial potential energy surface and its applications (I): Conception, method of construction and several examples".ACTA CHIMICA SINICA 63.5(2005):372-376. |
入库方式： OAI收割
来源：化学研究所
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