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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
KeywordAb Initio Two-state Potential Energy Surfaces Nonadiabatic Coupling Ion-pair Formation Cross Section
Source PublicationCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
2004-07-01
DOI10.1139/V04-025
Volume82Issue:7Pages:1216-1222
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordION-PAIR FORMATION ; DIFFERENTIAL CROSS-SECTIONS ; SW QUANTUM SCATTERING ; ELECTRON AFFINITIES ; HALOGEN MOLECULES ; REACTION-PRODUCTS ; CHARGE-TRANSFER ; I2 ; NA ; POLARIZATION
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.
Language英语
WOS IDWOS:000224450800013
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139312
Collection中国科学院大连化学物理研究所
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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