CHF=CHCl分子的特性研究

Study on the properties of CHF = CHCl molecule

以6-311++G (3df, 3pd)为基组,采用B3LYP方法对CHF=CHCl分子进行优化,得到稳定的基态构型,在此基础上,使用相同的基组,采用CIS-DFT方法研究了CHF=CHCl分子前8个激发态的激发能、跃迁波长和振子强度。结果表明:CHF=CHCl分子的激发波长的变化与激发能的变化快慢相关。而振子强度的大小不受激发能的影响,电子产生跃迁的情况较为复杂。只有从基态到第三激发态,可以观察到明显的电子跃迁。

Using6-311++G(3df,3pd)as the basis sets,the stable ground state configuration of CHF=CHCl was optimized by B3LYP method.Basis on this,the excitation energy,transition wavelength and oscillator strength of the first eight excited states of CHF=CHCl were studied by CIS-DFT method with the same basis sets.The results show that the change of excitation wavelength of CHF=CHCl molecule is related to the change of excitation energy.The magnitude of the oscillator is not affected by the excitation energy,and the electron transition is complicated.Obvious electron transitions can be observed only from the ground state to the third excited state.