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题名: An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule
作者: Sun, X;  Feng, D;  Cai, Z;  Bian, W
关键词: ab initio two-state potential energy surfaces ;  nonadiabatic coupling ;  ion-pair formation ;  cross section
刊名: CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
发表日期: 2004-07-01
DOI: 10.1139/V04-025
卷: 82, 期:7, 页:1216-1222
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: ION-PAIR FORMATION ;  DIFFERENTIAL CROSS-SECTIONS ;  SW QUANTUM SCATTERING ;  ELECTRON AFFINITIES ;  HALOGEN MOLECULES ;  REACTION-PRODUCTS ;  CHARGE-TRANSFER ;  I2 ;  NA ;  POLARIZATION
语种: 英语
WOS记录号: WOS:000224450800013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139312
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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