Due to the lack of the electronic structure of NaBr and KBr diatomic molecules, a systematic investigation of the electronic structure of these molecules was performed using ab initio CASSCF/(MRCI+Q) calculations. The adiabatic potential energy curves of the low-lying singlet and triplet electronic states in the representation ^2s+1Ʌ^(+/-) of NaBr and KBr molecules have been investigated. The spectroscopic constants T_e, R_e, ω_e, B_e, ${\alpha }_{\mathrm{e}}$, the dipole moment µ_e, and the dissociation energies D_e were calculated for the bound states in addition to the percentage ionic character f_ionic around the equilibrium position of two electronic states. Moreover, the static and the transition dipole moment curves have been calculated. The nuclear motion study has been performed using the canonical functions approach that allowed the determination of various rovibrational constants E_v, B_v, D_v and the abscissas of the turning points R_min and R_max for the investigated bound states. The investigated data are in a very good agreement with those given in literature. These results provide effective routes for many industrial applications and for the formation of cold alkali halide molecules in the low-lying vibrational states via experimental techniques.

由于缺少NaBr和KBr双原子分子的电子结构，因此使用从头开始的CASSCF /（MRCI + Q）计算对这些分子的电子结构进行了系统的研究。研究了NaBr和KBr分子的^{2s +} 1Ʌ ^（+/-）表示中的低价单重态和三重态电子态的绝热势能曲线。分光常数T _ë，R _ê，ω _ê，B _ê，${\alpha }_{\mathrm{Ë}}$中，偶极矩μ _Ë，和离解能d _ê被除百分比离子特性计算束缚态˚F_离子围绕两个电子态的平衡位置。此外，已经计算了静态和过渡偶极矩曲线。已经使用规范函数方法进行了核运动研究，该方法允许确定各种旋转振动常数E _v，B _v，D _v以及转折点R _min和R _max的横坐标。对于调查的绑定状态。调查的数据与文献中的数据非常吻合。这些结果为许多工业应用提供了有效的途径，并通过实验技术为低振动态的冷碱卤化物分子的形成提供了有效的途径。