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

preprint
submitted on 31.05.2020 and posted on 02.06.2020 by Maxim Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson, Anna Krylov

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+.

History

Email Address of Submitting Author

maxim.ivanov@protonmail.com

Institution

University of Southern California

Country

USA

ORCID For Submitting Author

0000-0002-6171-9524

Declaration of Conflict of Interest

A.I.K. is the President and a part-owner of Q-Chem, Inc.

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in Physical Chemistry Chemical Physics

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