用密度泛函理论详细地研究了SiO2·(CO)n(n=1～2)的结构和属性.研究表明,SiO2·CO是一个T形的具有C2V对称性的分子,SiO2·(CO)2具有C2对称性的分子;频率计算结果与实验值一致,CO在与SiO2成键过程中,C-O伸缩振动频率有所增加,说明静电势在复合过程中起了重要作用;基组重叠误差(BSSE)修正在计算相互作用能时不可忽视,相互作用能和解离能的计算以及NBO分析表明,SiO2·(CO)2中的SiO2与CO之间的作用相对SiO2·CO来说较弱;SiO2和CO2与CO的成键特点不同,主要是缘于SiO2与CO2的能隙不同. The structure and properties of SiO2 · (CO) n (n = 1 ~ 2) have been studied in detail by using density functional theory. The results show that SiO2 · CO is a T-shaped molecule with C2V symmetry. 2 has C2 symmetry. The frequency calculation results are consistent with the experimental values. The frequency of CO stretching vibration increases with the bonding between CO and SiO2, indicating that the electrostatic potential plays an important role in the recombination process. The overlap error ( BSSE) correction can not be ignored in the calculation of the interaction energy, the calculation of the interaction energy and dissociation energy and the NBO analysis show that the interaction between SiO2 and CO in SiO2 · (CO) 2 is weaker than that of SiO2 · CO; SiO2 And CO2 and CO bond forming characteristics are different, mainly due to the different energy gap between SiO2 and CO2.