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题名: Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability
作者: Sun, XM;  Zhang, J;  Feng, DC;  Cai, ZT;  Bian, WS
关键词: ab initio potential energy surface of two electronic states ;  ion-pair formation probability ;  nonadiabatic coupling ;  scattering resonance state
刊名: ACTA CHIMICA SINICA
发表日期: 2004-08-28
卷: 62, 期:16, 页:1477-1483
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 ion-pair formation process Li+I-2-->Li++I-2(-), the ab initio potential energy surfaces ( PES) of two electronic states (ionic B-2(2) state and covalent (2)A(1) state) were constructed by use of QCISD (T) method. Minimum energy reaction path on each PES and the crossing curve of the two-state PES were abstracted. According to the results, the most probable crossing radius (R-c(max)) between the ionic and covalent states was determined, and the fine electronic structure on the crossing point was calculated. The electron affinity of I-2 molecule and the dissociation energy of I-2(-) anion and the ionization potential of Li atom obtained from present PES are quite in agreement with the experimental and spectrum data. The ion-pair formation probability was calculated using Landau-Zener formula, and from it the scattering resonance state was found, which is similar to the Na+I-2-->Na++I-2(-) system.
关键词[WOS]: DIFFERENTIAL CROSS-SECTIONS ;  POTENTIAL-ENERGY SURFACES ;  SIMPLE CHEMICAL REACTIONS ;  MONTE CARLO TRAJECTORIES ;  TRANSITION-STATE REGION ;  ELECTRON-JUMP MODEL ;  REACTION-PRODUCTS ;  CONFIGURATION-INTERACTION ;  HALOGEN MOLECULES ;  NUCLEAR REACTIONS
语种: 英语
WOS记录号: WOS:000223627900005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139364
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, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Sun, XM,Zhang, J,Feng, DC,et al. Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability[J]. ACTA CHIMICA SINICA,2004,62(16):1477-1483.
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