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An ab initio study of the potential energy surfaces for the collision between a Cs atom and an I-2 molecule
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
2004-07-01
DOI10.1139/V04-025
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
关键词[WOS]ION-PAIR FORMATION ; DIFFERENTIAL CROSS-SECTIONS ; SW QUANTUM SCATTERING ; ELECTRON AFFINITIES ; HALOGEN MOLECULES ; REACTION-PRODUCTS ; CHARGE-TRANSFER ; I2 ; NA ; POLARIZATION
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.
语种英语
WOS记录号WOS:000224450800013
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139312
专题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
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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.
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