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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (9): 1067-1073.    下一篇

研究论文

硅硫团簇[(SiS~2)~nS]^+(n=1～4)的结构及振动光谱的 量子化学研究

王素凡;封继康;刘建军;孙家钟;刘鹏;高振;孔繁敖   

  1. 吉林大学理论化学研究所.长春(130023);吉林大学理论化学计算国家重点实验 室;中国科学院化学研究所.北京(100080);中国科学院分子反应动力学国家重点 实验室
  • 发布日期:2000-09-15

Quantum chemical study of silicon-sulfur clusters [(SiS~2)~nS]^+(n=1 ～4)

Wang Sufan;Feng Jikang;Liu Jianjun;Sun Jiazhong;Liu Peng;Gao Zhen;Kong Fanao   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023);Inst of Chem, CAS. Beijing(100080)
  • Published:2000-09-15

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用密度泛函(DFT)方法(B3LYP/6-31G*)研究了硅硫团簇[(SiS~2)~nS]^+(n=1～4)的可能几何构型，得到各稳定构型的电子结构，并计算了相应的振动频率，预测了稳定构型的振动光谱。由其稳定构型的比较可在理论上预测团簇的生长规律，并可初步预测团簇的形成机理。

关键词: 原子簇, 硅化合物, 硫化合物, 电子结构, 振动光谱

The possible geometrical structures and relative stability of silicon-sulfur clusters [(SiS~2)~nS]^+(n=1～4) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP/6-31G*). The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of [(SiS~2)~nS]^+ are analyzed by the same method. As the result, the regularity of the [(SiS~2)~nS]^+ cluster growing is predicted, and the calculation may predict the mechanism of the [ (SiS~2)~nS]^+ cluster forming.

Key words: SILICON COMPOUNDS, SULFUR COMPOUNDS, ELECTRONIC STRUCTURE, VIBRATIONAL SPECTRUM

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