Partial potential energy surface and its applications in reactive resonances
文献类型：期刊论文
| 作者 | Sun, XM; Wang, HY; Cai, ZT; Feng, DC |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2004-12-01 |
| 卷号 | 3期号:4页码:543-553 |
| 关键词 | Partial Potential Energy Surface Reaction Pathway Dynamic Eyring Lake Scattering Resonance State Lifetime Of Resonance |
| ISSN号 | 0219-6336 |
| 英文摘要 | The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H-2 --> H-2 + H, I + HI --> IH + I and I- + HI --> IH + I-, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states. |
| 语种 | 英语 |
| WOS记录号 | WOS:000226314700007 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/55145]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, XM |
| 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,et al. Partial potential energy surface and its applications in reactive resonances[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2004,3(4):543-553. |
| APA | Sun, XM,Wang, HY,Cai, ZT,&Feng, DC.(2004).Partial potential energy surface and its applications in reactive resonances.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,3(4),543-553. |
| MLA | Sun, XM,et al."Partial potential energy surface and its applications in reactive resonances".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 3.4(2004):543-553. |
入库方式： OAI收割
来源：化学研究所
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