Abstract In this work, we investigate the potential energy curves (PECs), transition dipole moments (TDMs) and spin-orbit couplings for low-lying electronic states of SiO+ based on ab initio calculations. The PECs of seventeen low-lying electronic states are calculated by the internally contracted multireference configuration interaction (icMRCI) method with the Davidson correction, as well as the basis set extrapolation, core-valence (CV) correction and scalar relativistic correction. The Schrodinger equation of nuclear movement is solved over the PEC to obtain the rotational and vibrational energy levels, which are used to fit the spectroscopic parameters. The Einstein coefficients, Franck-Condon factors and oscillator strengths for dipole-allowed transitions are calculated with the PECs and TDMs. The radiative lifetimes of some excited states are also obtained. Our calculated radiative lifetime of 67.8 ns for B2Σ+(υ′ = 0) is in excellent agreement with the recent experimental measurement of 66 ± 2 ns. The spin-orbit coupling integrals related to the X2Σ+, A2Π, B2Σ+, 14Σ+, 14Π and 14Σ− states are calculated using the Breit-Pauli Hamiltonian. In addition, the effects of spin-orbit couplings on the potential energies of the Λ-S electronic states are discussed.

中文翻译：

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SiO+ 低电子态之间的转换特性

摘要 在这项工作中，我们基于 ab initio 计算研究了 SiO+ 低位电子态的势能曲线 (PEC)、跃迁偶极矩 (TDM) 和自旋轨道耦合。17 个低位电子态的 PEC 是通过内部收缩多参考配置相互作用 (icMRCI) 方法与戴维森校正以及基组外推、核价 (CV) 校正和标量相对论校正计算的。在 PEC 上求解核运动的薛定谔方程以获得旋转和振动能级，用于拟合光谱参数。使用 PEC 和 TDM 计算爱因斯坦系数、Franck-Condon 因子和偶极子允许跃迁的振荡器强度。还获得了一些激发态的辐射寿命。我们计算出的 B2Σ+(υ′ = 0) 的辐射寿命为 67.8 ns，与最近的 66 ± 2 ns 的实验测量结果非常吻合。使用 Breit-Pauli Hamiltonian 计算与 X2Σ+、A2Π、B2Σ+、14Σ+、14Π 和 14Σ− 状态相关的自旋轨道耦合积分。此外，讨论了自旋轨道耦合对 Λ-S 电子态势能的影响。