In Search of Molecular Ions for Optical Cycling: A Difficult Road [post]

Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov
2020 unpublished
<div> <div> <div> <p>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
more » ... ooled 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+. </p> </div> </div> </div>
doi:10.26434/chemrxiv.12401150 fatcat:lxdrguusrjaz5gpphpstxkxkze