基于cc-pVQZ基组,使用内收缩多参考组态相互作用方法计算了BeX+ (X=H,D,T)离子 第一解离极限Be+(2S) + X(2S)和第二解离极限Be+ (2P) + X(2S)的6个电子 态 (X1Σ+, a3Σ+, A1Σ+, b3Π, B1Π, c3Σ+) 的势能曲线。根据势能曲线的 计算结果,利用LEVEL程序求解一维的径向薛定谔方程,获得了相应电子态的振-转能级、A1Σ+-X1Σ+之 间的Franck-Condon (F-C) 因子以及振动能级辐射寿命。利用Breit-Pauli算符计算了b3Π和c3Σ+态自旋-轨道耦 合分裂。分析了BeH+离子A1Σ+态在振动温度为2500、5000、7500、10000 K时的玻尔兹曼布居分布。另外, 模拟了振动温度为10000 K, 转动温度分别为500、1000、1500、2000 K时, A1Σ+-X1Σ+电子系 统Δν=-2和Δν=-3谱带的转动谱线强度分布。

Potential energy curves of six electronic states (X1Σ+, a3Σ+, A1Σ+, b3Π, B1Π, c3Σ+) corresponding to the first dissociation limit Be+(2S)+X(2S) and the second dissociation limit Be+ (2P)+X(2S) of BeX+ (X=H,D,T) are calculated using the internally contracted multiconfiguration-reference configuration interaction approach based on the consistent cc-pVQZ basis set. Based on the calculated potential energy curves, one-dimensional radial Schrdinger equations are solved by using LEVEL program. Consequently, the ro-vibrational constants, Franck-Condon factors and radiative lifetimes of the corresponding electronic states are obtained. The spin-orbital coupling constants of b3Π and c3Σ+ states are respectively evaluated on the basis of the calculation of Breit-Pauli operator. The Boltzmann population distribution of A1Σ+ state of BeH+ are derived at vibrational temperatures of 2500, 5000, 7500, 10000 K. Moreover, the spectra of Δν=-2 and Δν=-3 bands in A1Σ+-X1Σ+ system at the rotational temperatures of 500, 1000, 1500, 2000 K are simulated respectively when the vibrational temperature is 10000 K.