Two cycling centers in one molecule: Communication by through-bond interactions and entanglement of the unpaired electrons

M. Ivanov, S. Gulania, and A. I. Krylov
J. Phys. Chem. Lett.  11, 1297 – 1304 (2020)

Many applications in quantum information science (QIS) rely on the ability to laser-cool molecules. The scope of applications can be expanded if laser-coolable molecules possess two or more cycling centers, i.e., moieties capable of scattering photons via multiple absorption-emission events. Here we employ equation-of-motion coupled-cluster method for double electron attachment (EOM-DEA-CCSD) to study electronic structure of hypermetallic molecules with two alkaline earth metals connected by an acetylene linker. We demonstrate that the interaction between two unpaired electrons is weak yet non-negligible, and is reflected in the underlying wavefunction. The electronic structure of the molecules is similar to that of two separated alkali metals, however the interaction between two electrons is largely dominated by through-bond interactions. The communication between the two cycling centers is quantified by the extent of the entanglement of the two unpaired electrons associated with each center. This contribution highlights rich electronic structure of hypermetallic molecules that may advance various applications in QIS and beyond.

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