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采用多组态准简并微扰理论对旋轨耦合作用下HF+离子的基态 X2Πi和第一激发态A2Σ+的性质进行了研究,得到了电子态X2Π3/2和 2Π1/2的垂直跃迁能v2Π1/2(v = 0)→ X2Π3/2(v = 0) = 285.176 cm-1,以及电子态X2 3/2 和2 1/2 的势能曲线;采用Murrell-Sorbie 函数和最小二乘法拟合得到了这两个分裂电子态的解析势能函数;并在此基础上推导出了电子态X2Π3/2,2Π1/2和A2Σ+的光谱常数,而且首次给出了分裂电子态X2Π3/2 和2Π1/2的解析势能函数和光谱数据.The characteristics of ground state X2Πi and the first excited state A2Σ+ of HF+ under spin-orbit coupling are studied by using the multi-configuration quasi-degenerate perturbation theory. The vertical excited energy is v2Π1/2 (v = 0)→ X2Π3/2(v = 0) = 285.176 cm-1, and the potential energy curves of the splitting electronic states X2Π3/2, 2Π1/2 of X2Πi are obtained. The analytical potential functions of these states are derived by employing the Murrell- Sorbie function (M-S) and the least-square fitting method, and then the spectroscopic constants for X2Π3/2, 2Π1/2 and A2Σ+ are derived from the M-S function. All the spectroscopic data and the analytical potential functions for states X2Π3/2 and 2Π1/2 are given for the first time in our calculation.
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Keywords:
- excited states /
- spin-orbit coupling /
- analytical potential functions /
- spectroscopic constants







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