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首页> 外文期刊>The Journal of Chemical Physics >Extensive ab initio study of the electronic states of SCI including spin-orbit coupling
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Extensive ab initio study of the electronic states of SCI including spin-orbit coupling

机译：包括自旋轨道耦合在内的SCI电子状态的广泛从头算研究

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The effect of different basis sets for calculation of the spectroscopic constants of the ground state of sulfur monochloride (SC1) was analyzed using scalar relativistic multireference configuration interaction with single and double excitations plus Davidson correction.Then the generally contracted all-electronic correlation-consistent polarized valence quintuple zeta basis sets were selected to compute the electronic states of SC1 including 12 valence and 9 Rydberg LAMBDA-S states.The spin-orbit coupling effect was calculated via the state interaction approach with the full Breit-Pauli Hamiltonian.This effect splits these LAMBDA-S states into 42 OMEGA states.Potential-energy curves of all these states are plotted with the help of the avoided crossing rule between the electronic states of the same symmetry.The structural properties of these states are analyzed.Spectroscopic constants of bound excited states that have never been observed in experiment are obtained.The transition dipole moments and the Franck-Condon factors of several transitions from low-lying bound excited states to the ground state were also calculated.
机译：使用标量相对论多参考组态相互作用，单激发和双激发以及戴维森校正，分析了不同基集对一氯化硫（SC1）基态光谱常数计算的影响，然后通常收缩的全电子相关一致极化选择价态五元组zeta基集来计算SC1的电子态，包括12个价态和9个Rydberg LAMBDA-S态，通过状态相互作用方法与完整的Breit-Pauli Hamiltonian效应计算自旋轨道耦合效应，将这些效应拆分开将LAMBDA-S状态转换为42个OMEGA状态，并通过避免相同对称电子状态之间的交叉规则绘制所有这些状态的势能曲线，并分析了这些状态的结构性质。获得了实验中从未观察到的状态。跃迁偶极子还计算了从低限束缚激发态到基态的几个跃迁的矩和弗兰克-康登因子。

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