Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-02-24 , DOI: 10.1016/j.jqsrt.2021.107593 Lidan Xiao , Yong Liu , Rui Liu , Zhiyu Xiao , Bing Yan
A comprehensive computational study on the electronic states of SnH correlated with lowest 5 atomic limits is carried out using internally contracted multireference configuration interaction method (icMRCI) in combination with all-electron correlation-consistent basis set. The Davidson correction (+Q) and spin-orbit coupling (SOC) are taken into account in the calculations of the potential energy curves and spectroscopic constants of low-lying bound states. What's more, to reveal more detailed information on transition properties of excited states, the transition dipole moments, Franck-Condon factors and the radiative lifetimes of the X22Π3/2-X12Π1/2, a14Σ−1/2-X12Π1/2, a14Σ−1/2-X22Π3/2, a24Σ−3/2-X12Π1/2, a24Σ−3/2-X22Π3/2, A22Δ3/2-X12Π1/2 and A22Δ3/2-X22Π3/2 transitions have been computed. Comparisons with previous experimental and computational work are made, and good agreement is found. Our study is expected to be helpful for understanding the spectroscopy and dynamics for the electronic excited states of SnH molecule.
中文翻译：
SnH分子的光谱常数和跃迁特性：全电子MRCI计算
结合内部全电子相关一致基集，使用内部收缩多参考构型相互作用方法（icMRCI）对与最低5个原子极限相关的SnH的电子状态进行了全面的计算研究。在计算低势态束缚态的势能曲线和光谱常数时，考虑了戴维森校正（+ Q）和自旋轨道耦合（SOC）。更重要的是，以显示在激发态的转变性质更详细的信息，该跃迁偶极矩，弗兰克- Condon因子和X的辐射寿命2 2 Π 3 / 2 -X 1 2 Π 1 / 2，一个1个4 Σ - 1 / 2 -X 1 2 Π 1 / 2，一个1 4 Σ - 1 / 2 -X 2 2 Π 3/2，一个2 4 Σ - 3 / 2 -X 1 2 Π 1 / 2，一个2 4 Σ - 3 / 2 -X 2 2 Π 3 /2，A 2 2 Δ 3 / 2 -X 1 2 Π 1 / 2和A 2 2 Δ 3 / 2 -X 2 2 Π 3 / 2跃迁已经计算。与以前的实验和计算工作进行了比较，并找到了很好的一致性。预期我们的研究将有助于理解SnH分子的电子激发态的光谱学和动力学。
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