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 identifying 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+.

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，确定用于光学循环的理想分子离子具有挑战性，但仍有可能。在各种可能的双原子分子中，我们提出了几种候选物，它们在理论和实验上都需要进一步关注：YF +，SiO +，PN +，