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

02 June 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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+.

Keywords

optical cycling
quantum information science
laser cooling
Electronic Structure Calculations

Supplementary materials

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