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Artificial atom qubits in diamond have emerged as leading candidates for arange of solid-state quantum systems, from quantum sensors to repeater nodes inmemory-enhanced quantum communication. Inversion-symmetric group IV vacancycenters, comprised of Si, Ge, Sn and Pb dopants, hold particular promise astheir neutrally charged electronic configuration results in a ground-state spintriplet, enabling long spin coherence above cryogenic temperatures. However,despite the tremendous interest in these defects, a theoretical understandingof the electronic and spin structure of these centers remains elusive. In thiscontext, we predict the ground- and excited-state properties of the neutralgroup IV color centers from first principles. We capture the productJahn-Teller effect found in the excited state manifold to second order inelectron-phonon coupling, and present a non-perturbative treatment of theeffect of spin-orbit coupling. Importantly, we find that spin-orbit splittingis strongly quenched due to the dominant Jahn-Teller effect, with the lowestoptically-active $^3E_u$ state weakly split into $m_s$-resolved states. Thepredicted complex vibronic spectra of the neutral group IV color centers areessential for their experimental identification and have key implications foruse of these systems in quantum information science.

Strong Spin-Orbit Quenching via the Product Jahn-Teller Effect in Neutral Group IV Artificial Atom Qubits in Diamond