Multi-configurational self-consistent field and Multireference configuration interaction (MCSCF/MRCI) level have been carried out for the lowest two electronic potential energy surfaces (PESs) for excited state of CF₂ $\tilde{a}$(${}^3{B}_1$) in Jacobi coordinate. For getting the accurate global PESs, the authors used B-spline fitted method with 34816 potential energy points for each state. Four kinds of PESs in different angles and the significant avoided crossing point were discussed. We found that there are three important isomers and two transion states in the most possible isomerization process, which started from linear geometry to C_2v symmetry structure. The needed additional reaction barrier energy is 0.813 eV for this process. In addition the electronic structures were discussed and the result was good agreement with experiment and former’s theoretical calculation works.

已针对CF _2的激发态的最低两个电子势能面（PES）进行了多配置自洽场和多参考配置交互（MCSCF / MRCI）级别 $\widetilde{\mathrm{一种}}$（${}^3{乙}_{\mathrm{1个}}$）在Jacobi坐标中。为了获得准确的全局PES，作者使用B样条拟合方法为每个州提供34816势能点。讨论了四种不同角度的PES和显着避免的交叉点。我们发现，在最可能的异构化过程中，存在三个重要的异构体和两个跨跃态，它们从线性几何结构到C _{2 v}对称结构开始。该过程所需的额外反应势垒能量为0.813 eV。另外，对电子结构进行了讨论，结果与实验和理论计算工作吻合良好。