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Ivanov, Maxim; Bangerter, Felix H. and Krylov, Anna (2019): Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations. In: Physical Chemistry Chemical Physics, Vol. 21, No. 35: pp. 19447-19457

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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.

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