The electronic structure of the alkali hydride anions (LiH^-, NaH^-, and KH^-), has been investigated via ab initio CASSCF/(MRCI + Q) and R-Matrix method calculations. Comparison between the results of the two calculation methods show that the pure bound state method may be unsuitable for the calculation of the electronic states of LiH^- molecule, as the potential energy curves that it presents may be spurious. The adiabatic potential energy curves and the dipole moment curves of the low-lying electronic states of alkali hydride anionic molecules are investigated in the representation ^2s+1Ʌ^(+/-) where the percentage ionic character f_ionic around the equilibrium position of the ground state X²Σ⁺ has been calculated. Additionally, the spectroscopic constants T_e, R_e, ω_e, B_e, the dipole moment µ_e, and the dissociation energy D_e were computed for the bound states of the two molecules NaH^- and KH^-. The transition dipole moment curves for the lowest ²Σ^{+– 2}Π transition have been also presented along with their Franck-Condon factor (FCF). A rovibrational study has been performed using the canonical functions approach in order to study the nuclear motion and find the rovibrational constants for the ground and several excited states. The diagonal Franck-Condon factor f₀₀ may provide efficient routes for the formation of cold and ultracold molecules.

的碱金属氢化物阴离子的电子结构（LIH ^- ，将NaH ^- ，和KH ^- ），已经经由被研究从头CASSCF /（MRCI + Q）和R-矩阵方法计算。的两种计算方法的结果之间的比较表明，纯束缚态方法可能不适合的LiH的电子状态的计算^-分子，作为势能曲线，它呈现可乱真。绝热势能曲线和碱金属氢化物阴离子分子的低洼电子态的偶极矩的曲线在所述表示进行了研究^{2S + 1} ʌ ^（+/-） ，其中百分比离子特性˚F_离子周围的地面状态的平衡位置X ² Σ ⁺已计算完毕。另外，分光常数T _ë，R _ê，ω _ê，B _é，偶极矩μ _Ë，并且解离能d _Ë计算了两个分子的NaH的束缚态^-和KH ^- 。过渡偶极矩曲线最低² Σ ^{+ - 2}transition跃迁及其弗兰克-康登因子（FCF）也已提出。为了研究核运动并找到基态和几种激发态的振动常数，已经使用规范函数方法进行了振动研究。对角线弗兰克-康登因子f ₀₀可以为形成冷和超冷分子提供有效途径。