Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Rigorous theory and qualitative models can play a central role in narrowing down the vast p...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2019-09, Vol.21 (35), p.19447-19457
Main Authors: Ivanov, Maxim V, Bangerter, Felix H, Krylov, Anna I
Format: Article
Language:English
Subjects:
Alkaline earth metals
Clusters
Coupling (molecular)
Electronic structure
Laser cooling
Lasers
Optical properties
Organic chemistry
Oscillator strengths
Quantum phenomena
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Summary:Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Rigorous theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. We report a systematic study of structural and optical properties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and generalize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules. Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena.
ISSN:1463-9076
1463-9084
DOI:10.1039/c9cp03914g