The FrLi molecule has not yet been well reported. In this paper, potential energy curves, as well as relevant permanent and transition dipole moments, for X¹Σ⁺–10¹Σ⁺, 1³Σ⁺–10³Σ⁺, 1^1,3Π–6^1,3Π and 1^1,3∆–2^1,3∆ of FrLi were computed using a standard quantum chemistry approach based on pseudopotential for Fr⁺ and Li⁺ cores, Gaussian basis sets, effective core polarization potentials and full configuration interaction calculations. Based on the effective Hamiltonian theory and an effective metric, a diabatization procedure was used to produce the quasi-diabatic potential energy. The adiabatic and quasi-diabatic potential energy curves were computed. Spectroscopic constants (R_e, D_e, T_e, ω_e, ω_eχ_e and B_e) were also determined. In addition, numerous avoided crossings between electronic states of ^1,3Σ⁺, ^1,3Π and ^1,3Δ symmetries were localized and analyzed. For the FrLi molecule, these avoided crossings can be explained by the ionic interactions between Fr⁺ and Li⁻, and Fr⁻ and Li⁺. The permanent dipole moment of FrLi revealed both ionic characters related to electron transfer and yielding Fr⁺Li⁻ and Fr⁻Li⁺ arrangements. These transition dipole moments were used to evaluate the radiative lifetimes of the vibrational levels trapped in the two excited states. Added to bound–bound contribution, the bound–free term was calculated using two methods: the Franck–Condon (FC) approximation and the sum-rule approximation.

FrLi 分子尚未得到很好的报道。在本文中，势能曲线，以及相关的永久和跃迁偶极矩，对于 X ¹ Σ ⁺ –10 ¹ Σ ⁺ , 1 ³ Σ ⁺ –10 ³ Σ ⁺ , 1 ^1,3 Π–6 ^1,3 Π和 1 ^1,3 ∆–2 ^1,3 ∆ 的 FrLi 是使用基于 Fr ⁺和 Li ⁺赝势的标准量子化学方法计算的核心，高斯基组，有效核心极化电位和完整配置相互作用计算。基于有效哈密顿理论和有效度量，使用绝热程序来产生准绝热势能。计算绝热和准绝热势能曲线。还测定了光谱常数（R _e、D _e、T _e、ω _e、ω _e χ _e和B _e）。此外，在^1,3 Σ ⁺、^1,3 Π 和^{对 1,3} Δ 对称性进行了定位和分析。对于 FrLi 分子，这些避免的交叉可以通过 Fr ⁺和 Li ^-以及 Fr ^-和 Li ⁺之间的离子相互作用来解释。FrLi 的永久偶极矩揭示了与电子转移和产生 Fr ⁺ Li ^-和 Fr ^- Li ⁺排列相关的离子特征。这些跃迁偶极矩用于评估被困在两个激发态的振动能级的辐射寿命。除了有界贡献之外，无界项是使用两种方法计算的：Franck-Condon (FC) 近似和总和规则近似。