TY - JOUR

T1 - Extending NMR Quantum Computation Systems by Employing Compounds with Several Heavy Metals as Qubits

AU - Lino, Jessica Boreli Dos Reis

AU - Gonçalves, Mateus Aquino

AU - Sauer, Stephan P. A.

AU - Ramalho, Teodorico Castro

PY - 2022/4/21

Y1 - 2022/4/21

N2 - Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to studying heavy metal complexes as possible candidates to act as qubit molecules. Nuclei such 113Cd, 199Hg, 125Te, and 77Se assembled with the most common employed nuclei in NMR-QIP implementations (1H, 13C, 19F, 29Si, and 31P) could potentially be used in heteronuclear systems for NMR-QIP implementations. Hence, aiming to contribute to the development of future scalable heteronuclear spin systems, we specially designed four complexes, based on the auspicious qubit systems proposed in our work (J. Phys. Chem. A 2020, 124, 4946–4955), which will be explored by quantumchemical calculations of their NMR parameters and proposed as suitable qubit molecules. Chemical shifts and spin–spin coupling constants in four complexes were examined using the spin–orbit zeroth-order regular approximation (ZORA) at the density functional theory (DFT) level, as well as the relaxation parameters (T1 and T2). Examining the required spectral properties of NMR-QIP, all the designed complexes were found to be promising candidates for qubit molecules.

AB - Nuclear magnetic resonance (NMR) is a spectroscopic method that can be applied to several areas. Currently, this technique is also being used as an experimental quantum simulator, where nuclear spins are employed as quantum bits or qubits. The present work is devoted to studying heavy metal complexes as possible candidates to act as qubit molecules. Nuclei such 113Cd, 199Hg, 125Te, and 77Se assembled with the most common employed nuclei in NMR-QIP implementations (1H, 13C, 19F, 29Si, and 31P) could potentially be used in heteronuclear systems for NMR-QIP implementations. Hence, aiming to contribute to the development of future scalable heteronuclear spin systems, we specially designed four complexes, based on the auspicious qubit systems proposed in our work (J. Phys. Chem. A 2020, 124, 4946–4955), which will be explored by quantumchemical calculations of their NMR parameters and proposed as suitable qubit molecules. Chemical shifts and spin–spin coupling constants in four complexes were examined using the spin–orbit zeroth-order regular approximation (ZORA) at the density functional theory (DFT) level, as well as the relaxation parameters (T1 and T2). Examining the required spectral properties of NMR-QIP, all the designed complexes were found to be promising candidates for qubit molecules.

KW - Faculty of Science

KW - NMR

KW - Qubit

KW - ZORA

KW - DFT

U2 - 10.3390/magnetochemistry8050047

DO - 10.3390/magnetochemistry8050047

M3 - Journal article

VL - 8

JO - Magnetochemistry

JF - Magnetochemistry

SN - 2312-7481

IS - 5

M1 - 47

ER -