In search of molecular ions for optical cycling: a difficult road.,Physical Chemistry Chemical Physics

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In search of molecular ions for optical cycling: a difficult road.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-07-09 , DOI: 10.1039/d0cp02921a
Maxim V Ivanov ₁ , Thomas-C Jagau ₂ , Guo-Zhu Zhu ₃ , Eric R Hudson ₄ , Anna I Krylov ₁

Affiliation

Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show that finding a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF⁺, SiO⁺, PN⁺, SiBr⁺, and BO⁺.

中文翻译：

寻找分子离子进行光学循环：一条艰难的道路。

光学循环是一个连续的光子从原子或分子上散射而来，在量子信息科学中起着核心作用。尽管许多中性物种已通过实验实现了光循环，但很少研究分子离子。我们提出了一种适用于使用运动方程耦合簇方法进行光学循环的双原子分子离子的系统理论研究。受到激光冷却的中性分子的电子结构模式的启发，我们建立了分子离子的设计原理，并探索了各种可能的阳离子分子框架。结果表明，为光学循环寻找理想的分子离子是具有挑战性的，但仍有可能。在各种可能的双原子分子中，我们建议了几种候选物，这些都需要理论和实验方面的进一步关注：YF⁺，SiO⁺，PN⁺，SiBr⁺和BO⁺。

更新日期：2020-08-05

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