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Extensive theoretical study on electronically excited states of calcium monochloride: Molecular laser cooling and production of ultracold chlorine atoms
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-05-10 14:21:48 , DOI: 10.1063/1.4948631 Mingkai Fu 1, 2 , Haitao Ma 1 , Jianwei Cao 1 , Wensheng Bian 1, 2
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-05-10 14:21:48 , DOI: 10.1063/1.4948631 Mingkai Fu 1, 2 , Haitao Ma 1 , Jianwei Cao 1 , Wensheng Bian 1, 2
Affiliation
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Nine doublet Λ–S states of calcium monochloride (CaCl) are calculated using the internally contracted multireference configuration interaction method with the Davidson correction. Both the core subvalence and spin-orbit coupling effects are taken into account. Laser cooling of CaCl and production of ultracold chlorine atoms are investigated and assessed. Our computed spectroscopic constants and radiative lifetimes match the available experimental data very well. The determined Franck–Condon factors and vibrational branching ratios of the A2Π1/2(ν′)←X2Σ1/2+(ν) transition are highly diagonally distributed and the evaluated radiative lifetime for the A2Π1/2(ν′ = 0) state is 28.2 ns, which is short enough for rapid laser cooling. Subsequently, detection of cold molecules via resonance enhanced multiphoton ionization to determine the final quantum state populations is discussed and the ionization energy calculated. A multi-pulse excitation scheme is proposed for producing ultracold chlorine atoms from zero-energy photodissociation of the cooled CaCl. Our results demonstrate the possibility of producing ultracold CaCl molecules and Cl atoms.
中文翻译：
一氯化钙的电子激发态的广泛理论研究：分子激光冷却和超冷氯原子的产生
使用内部收缩的多参照构型相互作用方法和戴维森校正法，计算出一氯化钙（CaCl）的九个双态Λ–S状态。同时考虑了磁心对价和自旋轨道耦合效应。研究和评估了CaCl的激光冷却和超冷氯原子的产生。我们计算的光谱常数和辐射寿命与可用的实验数据非常吻合。所确定的弗兰克- Condon因子和A2Π1/ 2的振动分支比（ν'）←X2Σ1/ 2 +（ν）过渡是高度分布对角线和为A的评价辐射寿命2 Π 1/2（ν'= 0）状态为28.2 ns，足够短以进行快速的激光冷却。随后，讨论了通过共振增强的多光子电离检测冷分子以确定最终量子态种群，并计算了电离能。提出了一种多脉冲激发方案，用于从冷却的CaCl的零能光解离中产生超冷的氯原子。我们的结果证明了产生超冷CaCl分子和Cl原子的可能性。
更新日期：2016-05-11
中文翻译：
一氯化钙的电子激发态的广泛理论研究：分子激光冷却和超冷氯原子的产生
使用内部收缩的多参照构型相互作用方法和戴维森校正法，计算出一氯化钙（CaCl）的九个双态Λ–S状态。同时考虑了磁心对价和自旋轨道耦合效应。研究和评估了CaCl的激光冷却和超冷氯原子的产生。我们计算的光谱常数和辐射寿命与可用的实验数据非常吻合。所确定的弗兰克- Condon因子和A2Π1/ 2的振动分支比（ν'）←X2Σ1/ 2 +（ν）过渡是高度分布对角线和为A的评价辐射寿命2 Π 1/2（ν'= 0）状态为28.2 ns，足够短以进行快速的激光冷却。随后，讨论了通过共振增强的多光子电离检测冷分子以确定最终量子态种群，并计算了电离能。提出了一种多脉冲激发方案，用于从冷却的CaCl的零能光解离中产生超冷的氯原子。我们的结果证明了产生超冷CaCl分子和Cl原子的可能性。
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