Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study

doi:10.1016/j.saa.2006.06.016

CORC > 化学研究所 > 中国科学院化学研究所

	Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study
	Li, Yimin ; Zeng, Xiaoqing ; Sun, Qiao ; Li, Haiyang ; Ge, Maofa ; Wang, Dianxun
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2007-04-01
卷号	66 期号:4-5 页码:1261-1266
关键词	Hel Photoelectron Spectroscopy H2cs3 H2cs4 Ionization Energy Ovgf
ISSN号	1386-1425
DOI	10.1016/j.saa.2006.06.016
英文摘要	The HeI photoelectron spectra of H2CS3 and H2CS4 in the gas phase have been obtained for the first time. A complete theoretical study involving the calculation of the ionization energies using orbital valence Green's functional (OVGF) and population analysis was performed. Calculations of cation-radical forms were carried out in order to interpret the main characters of the six highest occupied molecular orbitals (HOMOs). The first vertical ionization potentials are 8.74 and 8.56 eV for H2CS3 and H2CS4, and attributed to {9b(2)(n(S(C=S)))}(-1) and [8a"(3p pi((S-s)), ns)}(-1) respectively. Meanwhile, the energy sequence of three types of sulfur 3p lone-pair have been discussed: 3p pi((S-S)), < n(S(C=S)) < n and an energy splitting Delta E = 2.06 eV of 3p pi((S-S)) and 3p pi*((S-S)) orbitals in H2CS4 is observed. (c) 2006 Published by Elsevier B.V.
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000245480400073
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/60833]
专题	中国科学院化学研究所
通讯作者	Li, Yimin
作者单位	1.Shaoxing Univ, Dept Chem, Shaoxing 312000, Zhejiang, Peoples R China 2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Beijing 100080, Peoples R China 3.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei 230031, Anhui, Peoples R China 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Li, Yimin,Zeng, Xiaoqing,Sun, Qiao,et al. Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2007,66(4-5):1261-1266.
APA	Li, Yimin,Zeng, Xiaoqing,Sun, Qiao,Li, Haiyang,Ge, Maofa,&Wang, Dianxun.(2007).Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,66(4-5),1261-1266.
MLA	Li, Yimin,et al."Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 66.4-5(2007):1261-1266.