欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
应用群论及原子分子反应静力学方法推导了SiO2分子的电子态及其离解极限，采用B3P86方法，在6-311G^＊＊水平上，优化出SiO2基态分子稳定构型为单重态的C2V构型，其平衡核间距Re=RSi-0=0．1587nm,∠OSiO=111．2°，能量为-440．4392a．u．．同时计算出基态的简正振动频率：对称伸缩振动频率v（B2）=945．4cm^-1，弯曲振动频率v（A1）=273．5cm^-1和反对称伸缩振动频率v（A1）=1362．9cm^-1．在此基础上，使用多体项展式理论方法。导出了基态SiO2分子的全空间解析势能函数，该势能函数准确再现了SiO2（C2V）平衡结构．
英文摘要：
The equilibrium geometry of SiO and SiO2 molecule has been calculated on the computational levels of density functional theory （DFT）. The possible electronic state and reasonable dissociation limit for the ground state of SiO and SiO2 X^1 A1 molecule are determined based on atomic and molecular reaction statics. And Murrell-Sorbie analytic potential energy function of SiO molecule has been derived through the least-square fitting to ab initio data. Similarly, the harmonic frequency has been calculated, and the analytic potential energy function of SiO2 molecule has been derived using many-body expansion theory.
同期刊论文项目
同项目期刊论文
期刊信息
位置：