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运用Gaussian03软件包，采用密度泛函理论中的B3P86 方法，结合6-311++G**（3df,3pd） 基组对基态SiF2分子的平衡电子结构和谐振频率进行了优化计算，得到了其稳定结构为C2v构型.SiF2基态电子态为X1A1，平衡核间距RSi—F=0.1061 nm，键角αF—Si—F=100.6762°，离解能De=13.8 eV.应用多体项展式理论推导了基态SiF2分子的解析势能函数，其等值势能图准确地再现了SiF2分子的平衡构型特征和能量变化.
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关键词:
- SiF2 /
- Murrell-Sorbie函数 /
- 多体项展式理论
The density function （B3P86） method has been used to optimize the possible ground-state structure of SiF2 molecule. The results show that the ground state of SiF2 molecule has C2v symmetry and its electronic ground state is X1A1. The equilibrium parameters of the structure are RSi—F=0.1061 nm and De=13.8 eV. On the base of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of SiF2 molecule is determined. Then the analytic potential energy function of SiF2 molecule is derived by many-body expansion theory. The potential curves describe correctly the configurations and the dissociation energy for the SiF2 molecule.-
Keywords:
- SiF2 /
- Murrell-Sorbie function /
- many-body expansion theory
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