Potential energy curves, spectroscopic parameters, electric dipole moments (PEDM and TEDM) and vibrational levels’ spacing for 14¹Σ⁺, 13³Σ⁺, 8^1,3Π, and 3^1,3Δ electronic states, including the ionic limit K⁻Cs⁺, are highly computed and presented in adiabatic representation. These properties are determined by the use of an ab initio method involving non-empirical pseudo-potentials, the core polarization potentials, the l-dependent cut-off functions, and the full valence configuration interaction. An important shape where an ionic state behaving as (−1/R), has been clearly pointed out in the ¹Σ⁺ symmetry. This irregularity has been made due to the ionic charge transfer state (K⁻Cs⁺), which induces a series of avoided crossings at intermediate and long internuclear ranges. It is interesting to note that the ionic character linked to the ionic charge transfer K⁻Cs⁺ state has been clearly illustrated in the PEDM. The current calculations on the KCs molecule are complementary to the published theoretical works, including recently observed electronic states that had not been calculated previously. For the low-lying electric states, spectroscopic constants, PEDM, as well as TEDM are in good agreement with the available experimental data. The relevant data of the KCs molecule are meaningful and useful in several prospective experiments such as photo-association experiments or the manipulation of ultra-cold molecules.

势能曲线，光谱参数，电偶极矩（PEDM和TEDM）和振动能级间距为14 ¹ Σ ⁺，13 ³ Σ ⁺，8 ^1,3- Π和3个^1,3- Δ电子态，包括离子限制K ^- Cs ⁺，是经过高度计算并以绝热表示形式表示的。这些性质是通过使用从头算的方法确定的，该方法涉及非经验性伪电势，磁芯极化电势，l型截止函数以及全价构型相互作用。离子态表现为（−1 / R），已在已明确指出¹ Σ ⁺对称性。这种不规则性是由于离子电荷转移状态（K ^- Cs ⁺）引起的，该状态导致在中核和中核长距离范围内避免了一系列交叉。有趣的是，与离子电荷转移K ^- Cs ⁺有关的离子特性PEDM中已清楚说明了该状态。当前对KCs分子的计算是对已发表的理论著作的补充，其中包括最近观察到的先前未计算的电子态。对于低洼电态，光谱常数，PEDM和TEDM与可用的实验数据非常吻合。KCs分子的相关数据在一些前瞻性实验（例如光缔合实验或超冷分子的操作）中是有意义的和有用的。