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题名: Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6)
作者: Wang, SF;  Feng, JK;  Sun, CC;  Liu, P;  Gao, Z;  Kong, FA
关键词: silicon-sulfur clusters ;  geometry ;  electronic structure ;  vibrational spectra
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2001-02-05
卷: 81, 期:4, 页:280-290
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-6) are explored by means of density functional theory (DFT) quantum chemical calculations. We also compare DET with second-order Moller-Plesset (MP2) and Hartree-Fock (HF) methods. The effects of polarization functions, diffuse functions, and electron correlation are included in MP2 and B3LYP quantum chemical calculations, and B3LYP is effective in larger cluster structure optimization, so we can conclude that the DFT approach is useful in establishing trends. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2)(n)(-) are analyzed by B3LYP. As a result, the regularity of the (SiS2)(n)(-) cluster growing is obtained, and the calculation may predict the formation mechanism of the (SiS2)(n)(-) cluster. (C) 2001 John Wiley & Sons, Inc.
关键词[WOS]: MOLECULAR-ORBITAL METHODS ;  EFFECTIVE CORE POTENTIALS ;  SODIUM BINARY CLUSTERS ;  GAUSSIAN-TYPE BASIS ;  ELECTRONIC-STRUCTURES ;  AB-INITIO ;  ORGANIC-MOLECULES ;  STABILITIES ;  ENERGIES ;  SILVER
语种: 英语
WOS记录号: WOS:000166439200005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138866
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.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Wang, SF,Feng, JK,Sun, CC,et al. Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6)[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2001,81(4):280-290.
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