A high-level theoretical approach – SA-CASSCF/MRCI – is used to explore the electronic structure and spectroscopic properties of a manifold of low-lying electronic states of the radical strontium monoiodide, SrI. For both Λ + S and Ω representations, potential energy curves are constructed, and the associated spectroscopic parameters derived. Dipole moment functions and vibrationally averaged dipole moments allow one to quantify the polarity of the various states. With the transition dipole moment functions, Einstein A_v'v’’ coefficients for spontaneous emission were computed for pairs of selected states and radiative lifetimes evaluated for the low-lying vibrational levels of the excited electronic states. Reliable results are also provided for the yet unknown states A’ ²Δ and E ²Σ⁺ which can guide spectroscopists to their experimental detection. Combined with recent theoretical work on SrF, SrCl, and SrBr one now can have a broad perspective of the trends in spectroscopic properties of this series of halides.

使用高级理论方法SA-CASSCF / MRCI来探索单碘化锶锶SrI的低电子态流形的电子结构和光谱性质。对于Λ+ S和Ω表示，均构造了势能曲线，并导出了相关的光谱参数。偶极矩函数和振动平均偶极矩使人们能够量化各种状态的极性。利用跃迁偶极矩函数，针对选定状态对计算自发发射的爱因斯坦A _v'v''系数，并针对激发电子状态的低振动水平评估了辐射寿命。还提供了未知的状态A”可靠的结果² Δ和E² Σ ⁺从而可以指导spectroscopists到他们的实验检测。结合有关SrF，SrCl和SrBr的最新理论工作，现在可以对这一系列卤化物的光谱特性趋势有一个广阔的视野。