Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability
文献类型：期刊论文
| 作者 | Sun, XM; Zhang, J; Feng, DC; Cai, ZT; Bian, WS |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2004-08-28 |
| 卷号 | 62期号:16页码:1477-1483 |
| 关键词 | ab initio potential energy surface of two electronic states ion-pair formation probability nonadiabatic coupling scattering resonance state |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000223627900005 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139364]  |
| 专题 | 大连化学物理研究所_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, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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