An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule
文献类型：期刊论文
| 作者 | Sun, X; Feng, D; Cai, Z; Bian, W |
| 刊名 | canadian journal of chemistry-revue canadienne de chimie
 |
| 出版日期 | 2004-07-01 |
| 卷号 | 82期号:7页码:1216-1222 |
| 关键词 | ab initio two-state potential energy surfaces nonadiabatic coupling ion-pair formation cross section |
| 英文摘要 | for the cs + i-2 collision system, a systematic theoretical study is first reported using the ab initio method. three of eight possible channels are considered. the nonadiabatic coupling between the covalent state and the ionic one is calculated from different angles, especially the t-shape collision. the complete ion-pair formation potential energy surfaces of the t-shape collision in two electronic states (ionic b-2(2) state and covalent (2)a(1) state) and the reactive surface of the linear collision are constructed at the qcisd(t)/sdd level. the main features of potential energy surfaces, such as the minimum energy reaction path, the crossing radius (r-c), and energy minimum geometries, are analyzed. the cross section of this titled system is calculated based on the harpoon mechanism and compared with the available experimental data and those obtained for the m + i-2 (m = li, na) systems. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ion-pair formation ; differential cross-sections ; sw quantum scattering ; electron affinities ; halogen molecules ; reaction-products ; charge-transfer ; i2 ; na ; polarization |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000224450800013 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139312]  |
| 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.Shandong Univ, Inst Theoret Chem, Jinan 250100, Shandong Prov, 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, X,Feng, D,Cai, Z,et al. An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule[J]. canadian journal of chemistry-revue canadienne de chimie,2004,82(7):1216-1222. |
| APA | Sun, X,Feng, D,Cai, Z,&Bian, W.(2004).An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule.canadian journal of chemistry-revue canadienne de chimie,82(7),1216-1222. |
| MLA | Sun, X,et al."An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule".canadian journal of chemistry-revue canadienne de chimie 82.7(2004):1216-1222. |
入库方式： OAI收割
来源：大连化学物理研究所
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