Ab initio theory study of laser cooling of barium monohalides.
Ab initio theory study of laser cooling of barium monohalides.
复制标题
卤化钡激光冷却从头算理论研究
作者：
采用考虑自旋轨道耦合（SOC）效应的从头算方法研究了激光冷却一卤化钡BaX（X = F，Cl，Br，I）的可行性。计算的光谱常数BaF，BaCl，BaBr和BaI是在非常好的协议与现有的实验测量。结果表明，计算的电子结构是准确的，可以用来制定激光冷却的光学方案。测量了X ~ 2 π +1/2和A ~ 2 Π +1/2态之间的高对角弗兰克-康登因子（FCF）（BaF：f00 = 0.980，f11 = 0.939，f22 = 0.894; BaCl：f00 = 0.998，f11 = 0.995，f22 = 0.992），与前人的理论计算结果一致.辐射寿命（BaF：39.13-41.20 ns; BaCl：117.99-110.23 ns）表明，A2 <$1/2是一个寿命较短的态。目前的研究表明，BaF和BaCl是两个很好的选择分子的激光冷却。因此，BaI和BaBr不是有希望的激光冷却候选者，因为A2 <$1/2-X2 <$1/2跃迁的FCF是非对角的。我们进一步提出了BaF和BaCl的基于A2 → 1/2-X2 → +1/2跃迁的三激光冷却方案。采用考虑自旋轨道耦合（SOC）效应的从头算方法研究了激光冷却一卤化钡BaX（X = F，Cl，Br，I）的可行性。
The feasibility of laser cooling barium monohalides BaX (X = F, Cl, Br, I) is investigated using ab initio methods with the inclusion of spin–orbit coupling (SOC) effects. Calculated spectroscopic constants for BaF, BaCl, BaBr and BaI are in very good agreement with the available experimental measurements. The results demonstrate that the calculated electronic structure is accurate and can be used to establish the optical scheme of laser cooling. The highly diagonal Franck–Condon factors (FCFs) (BaF: f00 = 0.980, f11 = 0.939, f22 = 0.894; BaCl: f00 = 0.998, f11 = 0.995, f22 = 0.992) between the X2Σ+1/2 and A2Π1/2 states are determined, which are found to be in good agreement with previous theoretical results. The radiative lifetimes (BaF: 39.13–41.20 ns; BaCl: 117.99–110.23 ns) of the A2Π1/2–X2Σ+1/2 transition for the first five vibrational levels show that the A2Π1/2 is a rather short lifetime state. The current study indicates that BaF and BaCl are two good choices of molecules for laser cooling. Therefore, BaI and BaBr are not promising laser-cooling candidates because the FCFs of the A2Π1/2–X2Σ+1/2 transition are off-diagonal. We further propose the three-laser cooling schemes based on the A2Π1/2–X2Σ+1/2 transition for BaF and BaCl. The feasibility of laser cooling barium monohalides BaX (X = F, Cl, Br, I) is investigated using ab initio methods with the inclusion of spin–orbit coupling (SOC) effects.
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