Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation

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	Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation
	Gerones, Mariana 1; Rodriguez Pirani, Lucas S.1; Erben, Mauricio F.1; Romano, Rosana M.1; Cavasso Filho, Reinaldo L.2; Tong, Sheng Rui 3; Ge, Maofa 3; Della Vedova, Carlos O.1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015-07-23
卷号	119 期号:29 页码:8000-8009
英文摘要	The electronic structure and the dissociative ionization of selenium oxychloride, OSeCl2, have been investigated in the valence region by using results from both photoelectron spectroscopy (PES) and synchrotron-based photoelectron photoion coincidence (PEPICO) spectra. The PES is assigned with the help of quantum chemical calculations at the outer-valence Greens function (OVGF) and symmetry adapted cluster/configuration interaction (SAC-CI) levels. The first energy ionization is observed at 11.47 eV assigned to the ionization of electrons formally delocalized over the Se, Cl, and O lone pair orbitals. Irradiation of OSeCl2 with photons in the valence region leads to the formation of OSeCl2 center dot+, OSeCl+, SeCl2 center dot+, SeCl+, and SeO center dot+ ions. Furthermore, the inner shell Se 3p, Cl 2p, and Se 3s electronic regions of OSeCl2 together with S 2p, Cl 2p, and S 2s electronic regions of thionyl chloride, OSCl2, have been studied by using tunable synchrotron radiation. Thus, total ion yield spectra and the fragmentation patterns deduced from PEPICO spectra at the various excitation energies have been studied. Cl+, O center dot+, and Se center dot+ ions appear as the most intense fragments in the OSeCl2 PEPICO spectra, like in the sulfur analogue OSCl2, whose photofragmentation is dominated by the Cl+, O center dot+, and S center dot+ ions. Fragmentation processes in OSCl2 leading to the formation of the double coincidences involving atomic ions appear as the most intense in the PEPIPICO spectra.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/27776]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR CONICET UNLP, RA-1900 La Plata, Buenos Aires, Argentina 2.Univ Fed ABC, Santo Andre, SP, Brazil 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Gerones, Mariana,Rodriguez Pirani, Lucas S.,Erben, Mauricio F.,et al. Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(29):8000-8009.
APA	Gerones, Mariana.,Rodriguez Pirani, Lucas S..,Erben, Mauricio F..,Romano, Rosana M..,Cavasso Filho, Reinaldo L..,...&Della Vedova, Carlos O..(2015).Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation.JOURNAL OF PHYSICAL CHEMISTRY A,119(29),8000-8009.
MLA	Gerones, Mariana,et al."Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl2 and Its Analogue OSCl2 under VUV Irradiation".JOURNAL OF PHYSICAL CHEMISTRY A 119.29(2015):8000-8009.