The high-resolution rovibronic line lists of the MgH⁺ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction and Davidson correction (MRCI+Q) with the spin–orbit coupling (SOC) effect. Spectroscopy constants are fitted and the results are in good agreement with experiments, ensuring the accuracy of the electronic structure. On account of potential energy curves and transition dipole moments, the Franck–Condon factors and Einstein coefficients of transition are obtained. These calculations are used to obtain an accurate partition functions and line lists for molecules. Using the partition functions and line lists, the absorption cross-sections under different temperatures and pressures were simulated. Our work could provide some theoretical insights into solar and cold planet spectrum.

中文翻译：

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MgH+ 分子阳离子的高分辨率 Rovibronic 横截面

我们的工作中展示了MgH ⁺分子阳离子的高分辨率 rovibronic 线列表。势能曲线是通过多参考构型相互作用和戴维森校正（MRCI+Q）以及自旋轨道耦合（SOC）效应的方法计算的。拟合了光谱常数，结果与实验吻合较好，保证了电子结构的准确性。根据势能曲线和跃迁偶极矩，可以获得弗兰克-康登因子和爱因斯坦跃迁系数。这些计算用于获得准确的配分函数和分子的线表。利用配分函数和线表，模拟了不同温度和压力下的吸收截面。我们的工作可以为太阳和冷行星光谱提供一些理论见解。