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硅硫团簇[（SiS₂）_nS]⁺（n=1～4）的结构及振动光谱的量子化学研究

Quantum Chemical Study of Silicon- ulfur Clusters [（SiS₂）_nS]⁺（n =1～ 4）

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【Author】 WANG Su - Fan FENG Ji - Kang LIU Jian - Jun SUN Jia - Zhong( State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023)LIU Peng GAO Zhen KONG Fan - Ao (State Key Laboratory of Molecular Reaction Dynamic, Institute of Chemistry, Chinese Academy of Sciences , Beijing, 100080)

【机构】吉林大学理论化学研究所理论化学计算国家重点实验室；中国科学院化学研究所分子反应动力学国家重点实验室；中国科学院化学研究所分子反应动力学国家重点实验室长春130023；长春130023；北京100080；北京100080；

【摘要】用密度泛函（DFT）方法（B3LYP/6-31G（?））研究了硅硫团簇[（SiS₂）_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.更多还原

【Abstract】 The possible geometrical structures and relative stability of silicon - sulfur clusters [ ( SiS2) 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 [(SiS2)nS]+ are analyzed by the same method. As the result, the regularity of the [(SiS2)nS]+ cluster growing is predicted, and the calculation may predict the mechanism of the [(SiS2)nS]+ cluster forming.更多还原