CN^+离子电子结构和跃迁性质的理论研究

Theoretical study on the electronic structure and transition properties of CN^+ ion

采用多组态参考相互作用方法和AV5Z-DK基组对CN^+离子的两个解离极限C^+(~2P_u)+N(~2D_u)和C^+(~2P_u)+N(~4S_u)下的X^1Σ^+、a^3Π、~1Δ和A^1四个电子态的势能曲线、永久偶极矩和振动能级进行了计算.为保证计算结果的精确性,在计算中考虑了Davidson修正.基于求得的势能曲线,数值求解一维径向薛定谔方程得到了各个电子态的光谱数据,并与实验值和已有的理论值吻合较好.除此之外,对A^1Π→X^1Σ^+和1~1Δ?A1~Π的跃迁性质进行了研究,同时通过跃迁的弗兰克-康登因子及辐射寿命,对CN^+离子激光冷却的可行性进行了分析.

The potential energy curves, permanent dipole moments and vibration energy levels of low-lying electronic states X 1Σ+, a 3Π, 1Δ, and A 1 with the two dissociation channels C +( 2P u )+N ( 2D u ) and C +( 2P u )+N ( 4S u ) for CN + ion are determined with the multi-reference configuration interaction based on AV5Z-DK basis set. Davidson correction is considered in the calculation to ensure the accuracy of the calculation results. Based on the potential energy curve, the calculated spectroscopic constants of each electron state are obtained by solving the one-dimensional radial Schr dinger equation numerically which are in well agreement with the available experimental data and previous theoretical values. In addition, the transition properties of A 1Π→X 1Σ+ and 1 1Δ A1 Π are studied, and the feasibility of laser cooling of CN + ions is analyzed by the Franck-Condon factor and radiative lifetime of the transition.