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题名: Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study
作者: Li, Yimin;  Zeng, Xiaoqing;  Sun, Qiao;  Li, Haiyang;  Ge, Maofa;  Wang, Dianxun
通讯作者: Yimin Li
关键词: Hel photoelectron spectroscopy ;  H2CS3 ;  H2CS4 ;  ionization energy ;  OVGF
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2007-04-01
DOI: 10.1016/j.saa.2006.06.016
卷: 66, 期:4-5, 页:1261-1266
收录类别: SCI
文章类型: Article
部门归属: 1
项目归属: 102
产权排名: 4;4
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
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.
关键词[WOS]: CONFORMATIONAL PROPERTIES ;  CARBONIC-ACID ;  GAS-PHASE ;  PHOTOELECTRON-SPECTROSCOPY ;  SPECTRA ;  DISULFIDE ;  ENERGY ;  WATER ;  DERIVATIVES ;  IONIZATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000245480400073
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99599
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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