The photophysical properties of some photoactive d<sup>8</sup> nickel(II) complexes are modeled. Such states take advantage of a two-level system pathway between ground to excited state electronic transitions, and could be useful for the discovery of successful candidates for a room temperature qubit, the analogue of a classical computational bit. For qubits the main property of interest involves a superposition of states where 1 and 0 both exist at the same time. A modified organometallic model, inspired by a nitrogen vacancy selective intersystem crossing model in diamond, was developed to take advantage of the formation of excited states. Tanabe-Sugano diagrams predict areas where these excited states may relax via phosphorescent emission. Under Zeeman splitting, these transitions create the conditions required for a two-level system, of 0 and 1, needed for the design of a functional organometallic qubit by theoretical/computational means.

TD-DFT photophysical properties simulation of d<sup>8</sup> nickel(II) qubit candidates.

ACS Spring Meeting 2021

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TD-DFT photophysical properties simulation of d8 nickel(II) qubit candidates.

TD-DFT photophysical properties simulation of d⁸ nickel(II) qubit candidates.