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

Ivanov, Maxim V.; Jagau, Thomas-C; Zhu, Guo-Zhu; Hudson, Eric R.; Krylov, Anna I.

doi:10.1039/d0cp02921a

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

Journal Article · Thu Jul 09 00:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d0cp02921a· OSTI ID:1803648

^[1]; ^[2]; Zhu, Guo-Zhu ^[3]; Hudson, Eric R. ^[4]; ^[5]

Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry; OSTI
Katholieke Univ. Leuven (Belgium). Dept. of Chemistry
Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy
Univ. of California, Los Angeles, CA (United States). Dept. of Physics and Astronomy. UCLA Center for Quantum Science and Engineering
Univ. of Southern California, Los Angeles, CA (United States). Dept. of Chemistry

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⁺.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019245

OSTI ID:: 1803648

Alternate ID(s):: OSTI ID: 1642256
OSTI ID: 1908701

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 30 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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