一氧化硅四聚体的结构、振动频率和光谱研究  

Study of structure,vibrational frequencies and spectra of silicon monoxide tetramer

作　　者：张萱[1] 曾祥华[1] 郭云[1] 徐秀莲[1] 

机构地区：[1]扬州大学物理科学与技术学院,江苏扬州225002

出　　处：《扬州大学学报（自然科学版）》2008年第1期24-28,共5页Journal of Yangzhou University：Natural Science Edition

基　　金：江苏省"十一五"科技攻关项目(BG2007026)

摘　　要：运用Gaussian03软件,通过量子化学HF,B3LYP和MP2方法,选用6-311G*基组对立方状、平面环状和折叠环状一氧化硅四聚体(Si4O4)的几何构型、稳定性、电子结构和振动频率等性质进行研究,部分结果与实验吻合,振动也与群论方法分析结果一致.研究表明:平面环状结构不是稳定结构,Si4O4存在Td群对称性的立方状和D2d群对称性的折叠环状两种结构,折叠环状结构能量更低,更稳定;两种结构均有微弱共价键,属绝缘体.In this paper, the structure, vibrational frequencies, corresponding normal mode assignments, infrared intensities and Raman activity of silicon monoxide tetramer （Si4O4） in Td symmetry and isolated Si4O4 in D2d symmetry are examined theoretically using the Gaussian03 set of quantum chemistry codes. All normal modes of buckled Si4O4 are successfully obtained by a group theoretical analysis utilizing the D2d symmetry of the molecule. The conclusion is that Si4O4 possesses the cubanelike structure as C4O4 and Ge4O4. The planar Si4O4 may not be a stable structure. Comparing silicon monoxide tetramer with isolated buckled Si4O4, it shows that buckled Si4O4 can be observed easily because of its lower energy. The two molecules are insulator and held together in part by electrostatic forces.

关 键 词：一氧化硅四聚体 几何构型 振动频率 光谱 

分 类 号：O561.13[理学—原子与分子物理]