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Issue 35, 2019
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Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

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Abstract

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.

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

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Article information


Submitted
11 Jul 2019
Accepted
15 Aug 2019
First published
15 Aug 2019

Phys. Chem. Chem. Phys., 2019,21, 19447-19457
Article type
Paper
Author version available

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

M. V. Ivanov, F. H. Bangerter and A. I. Krylov, Phys. Chem. Chem. Phys., 2019, 21, 19447
DOI: 10.1039/C9CP03914G

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