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

Literature Information

Publication Date 2020-07-09
DOI 10.1039/D0CP02921A
Impact Factor 3.676
Authors

Maxim V. Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Anna I. Krylov


View Original

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+.

Related Literature

Computational and FTIR spectroscopic studies on carbon monoxide and dinitrogen adsorption on a high-silica H-FER zeolite

O. Bludský, L. Grajciar, D. Nachtigallová, M. R. Delgado, C. O. Areán

2008-11-25 Paper

DOI: 10.1039/B812873A

Plicatin B conformational landscape and affinity to copper (I and II) metal cations. A DFT study

Giuliano Alagona, Caterina Ghio

2008-12-16 Paper

DOI: 10.1039/B813464B

Molecular mobility and relaxation process of isolated lignin studied by multifrequency calorimetric experiments

Nathanael Guigo, Alice Mija, Luc Vincent, Nicolas Sbirrazzuoli

2009-01-07 Paper

DOI: 10.1039/B812512K

Study of substituent effects for aliphatic CH3–X compounds by resonant Auger spectroscopy

Oksana Travnikova, Svante Svensson, Denis Céolin, Zhuo Bao, Maria Novella Piancastelli

2008-12-03 Paper

DOI: 10.1039/B805912H

IR spectroscopy applied subsequent to a proton transfer reaction in the excited state of isolated 3-hydroxyflavone and 2-(2-naphthyl)-3-hydroxychromone

K. Bartl, A. Funk, K. Schwing, H. Fricke, G. Kock, H.-D. Martin, M. Gerhards

2009-01-07 Paper

DOI: 10.1039/B813425A

TPD of nitric acid from BaNa–Y: evidence that a nanoscale environment can alter a reaction mechanism

Aditya Savara, Alon Danon, Wolfgang M.H. Sachtler, Eric Weitz

2008-12-16 Paper

DOI: 10.1039/B815605K

Spectroscopic signatures for planar equilibrium geometries in methyl-substituted oligothiophenes

Giorgio Macchi, Massimo Zambianchi, Riccardo Tubino, Jérôme Cornil, Giovanna Barbarella, Francesco Meinardi

2008-12-12 Paper

DOI: 10.1039/B810915J

A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors

Mike Devereux, Paul L. A. Popelier, Iain M. McLay

2009-01-19 Paper

DOI: 10.1039/B816321A

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.