PES and theoretical studies on the ionization potentials of iodine trichloride
文献类型：期刊论文
| 作者 | Qiao, ZM; Zeng, YL; Sun, ST; Sun, Q; Wang, DX |
| 刊名 | ACTA CHIMICA SINICA
 |
| 出版日期 | 2004-07-28 |
| 卷号 | 62期号:14页码:1353-1356 |
| 关键词 | Iodine Trichloride Photoelectron Spectroscopy (Pes) Ionization Potential Ovgf |
| ISSN号 | 0567-7351 |
| 英文摘要 | By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied. The PES experiments showed that the spectroscopy of ICl3 was made up of the spectra of iodine chloride and chlorine. The structure of the transition state was examined using the B3LYP method with 6-311 + + G(df) basis set. The energy change for the dissociation reaction was estimated to be a little endothermic, and the activation energy for the process was 168.4 kJ/mol. The vertical ionization potentials of iodine trichloride was estimated using HF and the outer valence Green's function methods with 6-311 + + G(df) basis set. The OVGF method predicted that the first vertical ionization potential for iodine trichloride was 10.732 eV. |
| 语种 | 英语 |
| WOS记录号 | WOS:000222935900017 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/81943]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Qiao, ZM |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Qiao, ZM,Zeng, YL,Sun, ST,et al. PES and theoretical studies on the ionization potentials of iodine trichloride[J]. ACTA CHIMICA SINICA,2004,62(14):1353-1356. |
| APA | Qiao, ZM,Zeng, YL,Sun, ST,Sun, Q,&Wang, DX.(2004).PES and theoretical studies on the ionization potentials of iodine trichloride.ACTA CHIMICA SINICA,62(14),1353-1356. |
| MLA | Qiao, ZM,et al."PES and theoretical studies on the ionization potentials of iodine trichloride".ACTA CHIMICA SINICA 62.14(2004):1353-1356. |
入库方式： OAI收割
来源：化学研究所
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