ICCAS OpenIR
Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability
Sun, XM; Zhang, J; Feng, DC; Cai, ZT; Bian, WS
2004-08-28
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume62Issue:16Pages:1477-1483
AbstractFor 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.
KeywordAb Initio Potential Energy Surface Of Two Electronic States Ion-pair Formation Probability Nonadiabatic Coupling Scattering Resonance State
Indexed BySCI
Language英语
WOS IDWOS:000223627900005
PublisherSCIENCE CHINA PRESS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82358
Collection中国科学院化学研究所
Corresponding AuthorSun, XM
Affiliation1.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
GB/T 7714
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.
APA Sun, XM,Zhang, J,Feng, DC,Cai, ZT,&Bian, WS.(2004).Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability.ACTA CHIMICA SINICA,62(16),1477-1483.
MLA Sun, XM,et al."Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability".ACTA CHIMICA SINICA 62.16(2004):1477-1483.
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