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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
KeywordHel Photoelectron Spectroscopy H2cs3 H2cs4 Ionization Energy Ovgf
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2007-04-01
DOI10.1016/j.saa.2006.06.016
Volume66Issue:4-5Pages:1261-1266
Indexed BySCI
SubtypeArticle
Department1
Funding Project102
Contribution Rank4;4
WOS HeadingsScience & Technology ; Technology
WOS SubjectSpectroscopy
WOS Research AreaSpectroscopy
WOS KeywordCONFORMATIONAL PROPERTIES ; CARBONIC-ACID ; GAS-PHASE ; PHOTOELECTRON-SPECTROSCOPY ; SPECTRA ; DISULFIDE ; ENERGY ; WATER ; DERIVATIVES ; IONIZATION
AbstractThe 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.
Language英语
URL查看原文
WOS IDWOS:000245480400073
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/99599
Collection中国科学院大连化学物理研究所
Corresponding AuthorYimin Li; Yimin Li
Affiliation1.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
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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