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PES and theoretical studies on the ionization potentials of iodine trichloride
Qiao, ZM; Zeng, YL; Sun, ST; Sun, Q; Wang, DX
2004-07-28
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume62Issue:14Pages:1353-1356
AbstractBy 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.
KeywordIodine Trichloride Photoelectron Spectroscopy (Pes) Ionization Potential Ovgf
Indexed BySCI
Language英语
WOS IDWOS:000222935900017
PublisherSCIENCE CHINA PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/81944
Collection中国科学院化学研究所
Corresponding AuthorQiao, ZM
Affiliation1.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
Recommended Citation
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.
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