DICP OpenIR
Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study
Li, Yimin; Zeng, Xiaoqing; Sun, Qiao; Li, Haiyang; Ge, Maofa; Wang, Dianxun; Yimin Li; Yimin Li
关键词Hel Photoelectron Spectroscopy H2cs3 H2cs4 Ionization Energy Ovgf
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2007-04-01
DOI10.1016/j.saa.2006.06.016
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
关键词[WOS]CONFORMATIONAL PROPERTIES ; CARBONIC-ACID ; GAS-PHASE ; PHOTOELECTRON-SPECTROSCOPY ; SPECTRA ; DISULFIDE ; ENERGY ; WATER ; DERIVATIVES ; IONIZATION
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
原文出处查看原文
WOS记录号WOS:000245480400073
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/99599
专题中国科学院大连化学物理研究所
通讯作者Yimin Li; Yimin Li
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
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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.,...&Yimin Li.(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.
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