基于相关一致基组aug-cc-pcV5Z,采用内收缩多参考组态相互作用方法对CP+正离子5个Λ-S态(X3Π,A3Σ-,a1Π,b1Σ+和c1Σ-)以及考虑了自旋-轨道耦合效应后两个三重态(X3Π,A3Σ-)分裂的五个Ω态的势能曲线做了从头计算。通过求解核运动的径向薛定谔方程,获得了这些电子态的光谱常数(Te,Re,ωe,ωeχe,Be,αe,De)。最后,对b1Σ+-a1Π和A3Σ--X3Π跃迁特性进行了讨论,并给出了它们跃迁偶极矩、Franck-Condon因子、辐射寿命τ。

Based on consistent basis set aug-cc-pcV5Z, the potential curves of the five low-lying electronic states(X3Π, A3Σ-, a1Π, b1Σ+and c1Δ) of CP+cation have been calculated with the internally contracted multi-reference configuration interaction approach. With the inclusion of Spin-Orbit coupling effect, there are five Ω states generated from two triplet states. The spectroscopic parameters of these electronic states are obtained by fitting the ro-vibrational levels that are acquired by solving the ro-vibrational Schrdinger equation. Finally, the electronic transition dipole moment matrix elements,Franck-Condon factors, and radiative lifetimes of b1Σ+-a1Π and A3Σ--X3Π are calculated and discussed as well.