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Journal of Chemical Theory and Computation • Vol 21 • No 16
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
2025
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on a quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH<sup>•</sup>), nitric oxide (NO<sup…
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Coupling

Mechanical connection between two objects

A coupling is a device used to connect two shafts together at their ends for the purpose of transmitting power. The primary purpose of couplings is to join two pieces of rotating equipment while permitting some degree of misalignment or end movement or both. In a more general context, a coupling can also be a mechanical device that serves to connect the ends of adjacent parts or objects. Couplings do not normally allow disconnection of shafts during operation, however there are torque-limiting couplings which can slip or disconnect when some torque limit is exceeded. Selection, installation and maintenance of couplings can lead to reduced maintenance time and maintenance cost.

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Journal of Chemical Theory and Computation • Vol 21 • No 16
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects
2025
We present the first implementation and computation of electron spin resonance isotropic hyperfine coupling constants (HFCs) on a quantum hardware. As illustrative test cases, we compute the HFCs for the hydroxyl radical (OH<sup>•</sup>), nitric oxide (NO<sup>•</sup>), and triplet hydroxyl cation (OH<sup>+</sup>). Our approach integrates the qubit-ADAPT method with unrestricted orbital optimization in an active space framework. To accurately measure the necessary spin one-electron-reduced density matrices on curre…
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