High-level ab initio calculation on the 22 Λ-S electronic states of AsF has been performed with all-electron Gaussian basis sets and internally contracted multireference configuration interaction method plus Davidson correction (icMRCI+Q) and scalar relativistic effect. The spin-orbit coupling (SOC) has been investigated in the calculations by using the Breit-Pauli operator. After considering the SOC, the 22 Λ-S states of AsF split into 51 Ω states related to the lowest five dissociation limits. The spectroscopic constants of the bound states were obtained, which are found in better agreement with available experimental and theoretical results. Based on the computed potential energy curves (PECs), permanent dipole moments (PDMs), transition dipole moments (TDMs), Franck-Condon factors (FCFs) and radiative lifetimes have been acquired. This work should enhance our understanding of the electronic structure and spectroscopy information of AsF radical.

高级从头算使用全电子高斯基集，内部收缩多参考组态相互作用方法以及戴维森校正（icMRCI + Q）和标量相对论效应，对AsF的22Λ-S电子态进行了计算。使用Breit-Pauli算子在计算中研究了自旋轨道耦合（SOC）。在考虑了SOC之后，AsF的22个Λ-S状态分裂为与最低5个解离极限有关的51Ω状态。获得了结合态的光谱常数，发现其与可用的实验和理论结果更好地吻合。根据计算出的势能曲线（PEC），获得了永久偶极矩（PDM），过渡偶极矩（TDM），弗兰克-康登因子（FCF）和辐射寿命。