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基于精确处理核–价电子关联、标量相对论效应、自旋–轨道耦合效应及完全基组极限等多种物理效应, 本文使用icMRCI+Q方法构建了SH+离子18个Λ-S态及相应的35个Ω态的势能曲线. 利用全电子icMRCI/cc-pCV5Z+SOC理论框架, 计算得到7个Ω态[包括${\rm{X}}{}^3{\rm{\Sigma }}_{{0^{\rm{ + }}}}^{\rm{ - }}$, ${\rm{X}}{}^3{\rm{\Sigma }}_1^{\rm{ - }}$,(1)2第一势阱(υ'=0–8), (2)0+(υ'=0–5), (2)2第一势阱(υ'=0–2), (2)1第一势阱(υ'=0–2)和(3)0+(υ'=0–2)]间12对系统的跃迁偶极距曲线. 基于上述势能曲线和跃迁偶极距曲线, 通过求解核运动的Schrödinger方程并结合相应公式，确定了各态的光谱数据和Ω态间的跃迁数据, 所得结果与实验值吻合很好. 此外阐明了12对辐射跃迁的光谱特性、揭示了激发Ω态的辐射寿命和辐射宽度变化规律、讨论了转动量子数(J')对(2)2第一势阱(υ'=0−2, +), (2)1第一势阱(υ'=0–2, +)和(3)0+(υ'=0–2, +)态的辐射寿命的影响. 本文数据集可在https://www.doi.org/10.57760/sciencedb.j00213.00233中访问获取. (数据集私有访问链接https://www.scidb.cn/s/nMziqa)On the basis of precisely treating various physical effects—including core-valence electron correlation, scalar relativistic, spin-orbit coupling, and extrapolation to the complete basis set limit, this study constructs the potential energy curves of 18 Λ-S states and the corresponding 35 Ω states of the SH+ ion by means of the optimized icMRCI+Q method. Within the all-electron icMRCI/cc-pCV5Z+SOC theoretical framework, the transition dipole moment curves of 12 pairs of transitions between 7 Ω states[including X3Σ-0+, X3Σ-1, (1)21st well(υ'=0–8), (2)0+(υ'=0–5), (2)21st well(υ'=0–2), (2)11st well(υ'=0–2), and (3)0+(υ'=0–2)] are calculated. Based on the aforementioned potential energy curves and transition dipole moment curves, the spectral data of each state and the transition data between Ω states are determined by solving the Schrödinger equation for nuclear motion and combining with the corresponding formulas, and the obtained results are in excellent agreement with the experimental values. In addition, the spectral characteristics of the 12 pairs of radiative transitions are clarified, the variation laws of the radiative lifetimes(τυ'J') and radiation widths(Γr) of the excited Ω states are revealed, and the influence of the rotational quantum number(J') on the radiative lifetimes(τυ'J') of the (2)21st well(υ'=0−2, +), (2)11st well(υ'=0–2, +), and (3)0+(υ'=0–2, +) states is discussed. The datasets presented in this paper, including the potential energy curves of 18 Λ-S and 35 Ω states, 12 pairs of transition dipole moments between the 7 Ω states[X3Σ-0+, X3Σ-1,(1)21st well(υ'=0–8), (2)0+(υ'=0–5), (2)21st well(υ'=0–2), (2)11st well(υ'=0–2), and (3)0+(υ'=0–2)], and variation of the radiative lifetimes(τυ'J') with J' for the (2)21st well(υ'=0−2, +), (2)11st well(υ'=0–2, +), and (3)0+(υ'=0–2, +) states of SH⁺ ion, are openly available at https://www.doi.org/10.57760/sciencedb.j00213.00233. (Data private access link https://www.scidb.cn/s/nMziqa)
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