American Chemical Society
jz0c01960_si_001.pdf (1.49 MB)

Toward Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules

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journal contribution
posted on 2020-08-06, 21:58 authored by Maxim V. Ivanov, Felix H. Bangerter, Paweł Wójcik, Anna I. Krylov
Ultracold organic chemistry enables studies of reaction dynamics and mechanisms in the quantum regime. Access to ultracold molecules hinges on the ability to efficiently scatter multiple photons via quasi-closed cycling transitions. Optical cycling in polyatomic molecules is challenging due to their complex electronic structure. Using equation-of-motion coupled-cluster calculations, we demonstrate that an alkaline earth metal attached to various aromatic ligands (such as benzene, phenol, cyclopentadienyl, and pyrrolide) offers nearly closed cycling transitions with only a few additional repump lasers. We also show that aromatic ligands such as benzene can accommodate multiple cycling centers in various geometrical arrangements, opening new avenues in quantum information science, precision measurements, and ultracold chemistry.