The coupling between molecular vibrations and electron spin states is of fundamental importance for understanding the magnetization dynamics of transition metal complexes. These dynamics critically underlie various applications in quantum information science. This talk will describe our efforts to identify the specific vibrational modes responsible for these couplings and the use of various spectroscopic techniques to elucidate ligand–metal bonding contributions that govern the magnitudes of the couplings. We outline a powerful new model to describe and predict relative <i>T</i><sub>1</sub>-limited coherence times in transition metal quantum bits (qubits) by using dynamic ligand field principles. From group theoretical considerations of ligand field excited states, vibrations with the allowed coupling symmetries are identified, greatly simplifying the problem and allowing for symmetry-guided determination of the molecular factors that result in observable room temperature coherence in transition metal complexes.

Connecting molecular electronic structure and electron spin relaxation for quantum information science

ACS Spring 2022

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