Electronic Properties and Dissociative Photoionization of Thiocyanates. Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH2CISCN

doi:10.1021/jp208232t

CORC > 化学研究所 > 中国科学院化学研究所

	Electronic Properties and Dissociative Photoionization of Thiocyanates. Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH2CISCN
	Rodriguez Pirani, Lucas S.1; Gerones, Mariana 1; Della Vedova, Carlos O.1,2; Romano, Rosana M.1; Fantoni, Adolfo 3; Cavasso-Filho, Reinaldo 4; Ma, Chunping 5; Ge, Maofa 5; Erben, Mauricio F.1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2012-01-12
卷号	116 期号:1 页码:231-241
ISSN号	1089-5639
DOI	10.1021/jp208232t
英文摘要	A combination of photoelectron spectroscopy and synchrotron based photoelectron photoion coincidence (PEPICO) spectra has been applied to investigate the electronic structure and the dissociative ionization of the CH2CISCN molecule in the valence region. The PES is assigned with the electronic structure calculations, at the outer-valence Green's function and symmetry adapted cluster/configuration interaction (SAC-CI) levels offer an explanation of our experimental results. Upon vacuum ultraviolet irradiation the low-lying radical cation, located at 10.39 eV is formed. The molecular ion is observed in the time-of-flight mass spectra, together with the CH2SCN+ and CH2Cl+ daughter ions. The total ion yield spectra have been measured in the S 2p and Cl 2p regions and several channels have been determined in dissociative photoionization events for the core excited species. Thus, by using time mass spectrometry and synchrotron radiation the relative, abundances of the ionic fragments and their kinetic energy release Values were obtained from both PEPICO and photoelectron photoion photoion Coincidence spectra. Possible fragmentation processes are discussed and compared with that found for the related CH3SCN species.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000298978000027
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48267]
专题	中国科学院化学研究所
通讯作者	Della Vedova, Carlos O.
作者单位	1.Univ Nacl La Plata, CEQUINOR, CONICET, UNLP,CCT La Plata,Dept Quim,Fac Ciencias Exactas, RA-1900 La Plata, Argentina 2.Consejo Nacl Invest Cient & Tecn, Lab Serv Ind & Sistema Cient, LaSeISiC, UNLP,CIC, RA-1903 Gonnet, Argentina 3.Univ Nacl La Plata, Inst Fis La Plata, Dept Fis, Fac Ciencias Exactas, La Plata, Buenos Aires, Argentina 4.Univ Fed ABC, BR-09090400 Sao Paulo, Brazil 5.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci BNLMS, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Rodriguez Pirani, Lucas S.,Gerones, Mariana,Della Vedova, Carlos O.,et al. Electronic Properties and Dissociative Photoionization of Thiocyanates. Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH2CISCN[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(1):231-241.
APA	Rodriguez Pirani, Lucas S..,Gerones, Mariana.,Della Vedova, Carlos O..,Romano, Rosana M..,Fantoni, Adolfo.,...&Erben, Mauricio F..(2012).Electronic Properties and Dissociative Photoionization of Thiocyanates. Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH2CISCN.JOURNAL OF PHYSICAL CHEMISTRY A,116(1),231-241.
MLA	Rodriguez Pirani, Lucas S.,et al."Electronic Properties and Dissociative Photoionization of Thiocyanates. Part II. Valence and Shallow-Core (Sulfur and Chlorine 2p) Regions of Chloromethyl Thiocyanate, CH2CISCN".JOURNAL OF PHYSICAL CHEMISTRY A 116.1(2012):231-241.