Theoretical Study of the Feasibility of Laser Cooling the 24Mg35Cl Molecule Including Hyperfine Structure and Branching Ratios,The Journal of Physical Chemistry A

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Theoretical Study of the Feasibility of Laser Cooling the 24Mg35Cl Molecule Including Hyperfine Structure and Branching Ratios
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-03-02 00:00:00 , DOI: 10.1021/acs.jpca.7b11047
Quan-Shun Yang _{1,

2,

3} , Shi-Chang Li _{1,

2,

3} , You Yu _{1,

2,

3} , Tao Gao _{1,

2,

3}

Affiliation

The possibility of laser cooling the ²⁴Mg³⁵Cl molecule is investigated using the electronic, rovibrational, and hyperfine structure. Twelve low-lying Λ–S electronic states of the ²⁴Mg³⁵Cl molecule have been calculated at the multireference configuration interaction level of theory. The spin–orbit coupling effects are taken into account in the electronic structure calculations. Spectroscopic constants agree well with previously obtained theoretical and experimental values. On the basis of the potential energy curves and transition dipole moments, the highly diagonally distributed Franck–Condon factors for the A²Π → X²Σ⁺ transition and short radiative lifetime of the A²Π state are determined. Then, employing a quantum effective Hamiltonian approach, we investigate the hyperfine manifolds of the X²Σ⁺ state and obtain the zero-field hyperfine spectrum with the errors relative to the experimental data not exceeding 8–20 kHz. Finally, we design a laser cooling scheme with one cooling main laser beam and two repumping laser beams with modulated sidebands, which is sufficient for the implementation of efficient laser slowing and cooling of the ²⁴Mg³⁵Cl molecule. Moreover, it is important to note that the dissociation energy (2.2593 eV) of the B²Σ⁺ state is obtained for the first time at the multireference configuration interaction level. We hope that this can provide a helpful reference for experimental observation.

中文翻译：

包括超细结构和支化比在内的²⁴ Mg ³⁵ Cl分子激光冷却的理论研究

使用电子，旋转振动和超精细结构研究了激光冷却²⁴ Mg ³⁵ Cl分子的可能性。在理论的多参考构型相互作用水平下，已经计算出²⁴ Mg ³⁵ Cl分子的十二个低洼Λ–S电子态。在电子结构计算中考虑了自旋-轨道耦合效应。光谱常数与先前获得的理论和实验值非常吻合。上的势能曲线和跃迁偶极矩，所述高度沿对角线分布弗兰克- Condon因子的基础上为A ² Π→X ² Σ ⁺确定了A ^2π态的跃迁和短辐射寿命。然后，采用量子有效哈密顿方法，我们研究了X的超精细歧管² Σ ⁺状态并获得与相对于所述实验数据不超过8-20千赫的误差零场超精细频谱。最后，我们设计了一种激光冷却方案，该方案具有一个冷却主激光束和两个带调制边带的回射激光束，这足以实现²⁴ Mg ³⁵ Cl分子的有效激光减速和冷却。此外，必须指出，重要的是在B的解离能（2.2593 eV）的² Σ ⁺状态是在多参考配置交互级别首次获得的。我们希望这可以为实验观察提供有益的参考。

更新日期：2018-03-02

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