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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
2004-07-01
Source PublicationCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
ISSN0008-4042
Volume82Issue:7Pages:1216-1222
AbstractFor 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.
KeywordAb Initio Two-state Potential Energy Surfaces Nonadiabatic Coupling Ion-pair Formation Cross Section
DOI10.1139/V04-025
Indexed BySCI
Language英语
WOS IDWOS:000224450800013
PublisherNATL RESEARCH COUNCIL CANADA
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82056
Collection中国科学院化学研究所
Corresponding AuthorCai, Z
Affiliation1.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
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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