Issue 30, 2020

In search of molecular ions for optical cycling: a difficult road

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 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+.

Graphical abstract: In search of molecular ions for optical cycling: a difficult road

Supplementary files

Article information

Article type
Paper
Submitted
31 may 2020
Accepted
09 iyl 2020
First published
09 iyl 2020

Phys. Chem. Chem. Phys., 2020,22, 17075-17090

Author version available

In search of molecular ions for optical cycling: a difficult road

M. V. Ivanov, Thomas-C. Jagau, G. Zhu, E. R. Hudson and A. I. Krylov, Phys. Chem. Chem. Phys., 2020, 22, 17075 DOI: 10.1039/D0CP02921A

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