本文计算了氢化钪ScH的旋振光谱
The calculated rovibronic spectrum of scandium hydride, ScH
摘要：
利用多参考组态相互作用研究了氢化钪的6个低电子态$X\,{}^{1}Σ^+$、$a\,{}^{3}Δ$、$b\,{}^{3}Π$、$A\,{}^{1}Δ$、$c\,{}^{3}Σ^+$和$B\,{}^{1}Π$的电子结构.计算了对角和非对角偶极矩、自旋轨道耦合和电子角动量曲线。实验测量和计算结果的基准原子钪。所得曲线用于计算$^{45}$ ScH的分子振子跃迁的线性列表。
英文摘要：
The electronic structure of six low-lying electronic states of scandium hydride, $X\,{}^{1}Σ^+$, $a\,{}^{3}Δ$, $b\,{}^{3}Π$, $A\,{}^{1}Δ$ $c\,{}^{3}Σ^+$, and $B\,{}^{1}Π$, is studied using multi-reference configuration interaction as a function of bond length. Diagonal and off-diagonal dipole moment, spin-orbit coupling and electronic angular momentum curves are also computed. The results are benchmarked against experimental measurements and calculations on atomic scandium. The resulting curves are used to compute a line list of molecular ro-vibronic transitions for $^{45}$ScH.
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