Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase

Abstract

Quantum computing is the science that studies the applications of quantum mechanics in computer science. Thus, a quantum computer is an entity which can store quantum information, which in turn is an innovative procedure that creates conditions to allow the implementation of quantum algorithms and simulations, wherein the decoherence is a key problem. Considering the unique qubits, the time of the coherence phase can be well measured by the time of transversal relaxation (T2). In this line, we study the PPN derivatives, PPN-F, PPN-ethyl and PPN-NH2, as candidates to carry out quantum information. Therefore, the structures were optimized at the B3LYP/6-311G(d,p) level; after the optimization, molecular dynamics (MD) simulations were performed and the structures obtained were selected by statistical inefficiency method to then obtain the relaxation parameters (T1 and T2). The modification in the PPN molecule increases the transverse relaxation rate phosphorus nuclear spins at most five times because of the hydrogen bonds. From our findings, the studied molecules showed excellent candidates for the processing of quantum information; however, it is important to rule out the PPN-NH2 molecule that has more significant values of T1 and T2, and thus, this compound stands out from the others studied.