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MRCI+Q study on SnF+ including spin-orbit coupling
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2022-07-21 , DOI: 10.1016/j.jqsrt.2022.108329
Qixiang Sun , Yinuo Lu , Yadong Liu , Lidan Xiao , Yong Liu , Bing Yan

The low-lying electronic states correlated to the lowest dissociation limit of SnF+ are investigated using the multireference configuration interaction method including the core-valence correlations and the spin-orbit coupling effects. Based on the computed potential energy curves of the Λ–S and Ω states, the spectroscopic constants of the bound states of SnF+ are determined. The Λ–S components of the five Ω states (X1Σ+0+, a3Π0+, a3Π0-, a3Π1 and a3Π2) are shown as a function of bond length considering the avoided crossing rules. The a3Π-X1Σ+ transition properties have been reported in detail. Our study is expected to be helpful for understanding the spectroscopy and dynamics of electronic excited states of the SnF+ ion.



中文翻译:

MRCI+Q 对 SnF+ 的研究,包括自旋轨道耦合

使用包括核心价相关和自旋轨道耦合效应的多参考配置相互作用方法研究了与SnF +的最低解离极限相关的低电子态。基于计算的Λ-S和Ω态的势能曲线,确定了SnF +束缚态的光谱常数。五个 Ω 状态的 Λ–S 分量(X 1 Σ + 0+a 3 Π 0+a 3 Π 0-a 3 Π 1a 3 Π 2) 显示为考虑避免交叉规则的键长的函数。a 3 Π-X 1 Σ +跃迁性质已被详细报道。我们的研究有望有助于理解 SnF +离子的电子激发态的光谱学和动力学。

更新日期:2022-07-21
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