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The Journal of Chemical Physics

Symmetries of the master equation and long-lived states of nuclear spins

Alexander A. Karabanov, Christian O. Bretschneider, Walter Köckenberger

Published Nov 25, 2009• 11 citations
Publisher

Abstract

In terms of the master equation of relaxation, long-lived states in systems of n interacting spin-1/2 nuclei are described as those with eigenvalues much less than the characteristic T(1) rate. It is demonstrated that degeneracies of correlations between interacting dipole-dipole pairs are responsible for their presence. The case n=3 is considered in full detail.

DOI
10.1063/1.3265852

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In terms of the master equation of relaxation, long-lived states in systems of n interacting spin-1/2 nuclei are described as those with eigenvalues much less than the characteristic T(1) rate. It is demonstrated that degeneracies of correlations between interacting dipole-dipole pairs are responsible for their presence. The case n=3 is considered in full detail.
We analyze the symmetry properties of the dipolar Hamiltonian as the main relaxation mechanism responsible for the observed NMR spectra of long-lived states of methyl groups. Long-lived states exhibit relaxation times that are considerably longer than the spin–lattice relaxation time, T1T_{1}T1​ . The analysis is complementary to previous studies and provides insight into the relaxation mechanism of long-lived states by focusing exclusively on the symmetry of the spin Hamiltonian. Our study shows that the dipole–dipole coupling between protons of a methyl group and between the protons and an external spin are both symmetry breaking interactions that can lead to relaxation pathways that transform the polarization from symmetry order to Zeeman order. The net contribution of the internal dipolar interaction to the NMR observation of long-lived states is zero. Our calculation is in good agreement with the reported features of the observed spectra and previous theoretical studies.
Quantum systems in contact with a thermal environment experience coherent and incoherent dynamics. These drive the system back toward thermal equilibrium after an initial perturbation. The relaxation process involves the reorganization of spin state populations and the decay of spin state coherences. In general, individual populations and coherences may exhibit different relaxation time constants. Particular spin configurations may exhibit exceptionally long relaxation time constants. Such spin configurations are known as long-lived spin order. The existence of long-lived spin order is a direct consequence of the symmetries of the system. For nuclear spin systems, rotational and permutational symmetries are of fundamental importance. Based on the Schur-Weyl duality theorem, we describe a theoretical framework for the study of rotational and permutational dual-symmetries in the context of long-lived spin order. Making use of the proposed formalism, we derive refined bounds on the number on long-lived spin populations and coherences for systems exhibiting rotational-permutational dual-symmetries.
The problem of dipole-dipole decoherence of nuclear spins is considered for strongly entangled spin cluster. Our results show that its dynamics can be described as the decoherence due to interaction with a composite bath consisting of fully correlated and uncorrelated parts. The correlated term causes the slower decay of coherence at larger times. The decoherence rate scales up as a square root of the number of spins giving the linear scaling of the resulting error. Our theory is consistent with recent experiment reported in decoherence of correlated spin clusters.
The problem of dipole-dipole decoherence of nuclear spins is considered for strongly entangled spin cluster. Our results show that its dynamics can be described as the decoherence due to interaction with a composite bath consisting of fully correlated and uncorrelated parts. The correlated term causes the slower decay of coherence at larger times. The decoherence rate scales up as a square root of the number of spins giving the linear scaling of the resulting error. Our theory is consistent with recent experiment reported in decoherence of correlated spin clusters.
The quantum dynamics of spin systems is often treated by a differential equation known as the master equation, which describes the trajectories of spin observables such as magnetization components, spin state populations, and coherences between spin states. The master equation describes how a perturbed spin system returns to a state of thermal equilibrium with a finite-temperature environment. The conventional master equation, which has the form of an inhomogeneous differential equation, applies to cases where the spin system remains close to thermal equilibrium, which is well satisfied for a wide variety of magnetic resonance experiments conducted on thermally polarized spin systems at ordinary temperatures. However, the conventional inhomogeneous master equation may fail in the case of hyperpolarized spin systems, when the spin state populations deviate strongly from thermal equilibrium, and in general where there is a high degree of nuclear spin order. We highlight a simple case in which the inhomogeneous master equation clearly fails, and propose an alternative master equation based on Lindblad superoperators which avoids most of the deficiencies of previous proposals. We discuss the strengths and limitations of the various formulations of the master equation, in the context of spin systems which are far from thermal equilibrium. The method is applied to several problems in nuclear magnetic resonance and to spin-isomer conversion.
A spin system with unperturbed Hamiltonian ${\mathcal{H}}_{0}=\frac{1}{2}\ensuremath{\Sigma}\ensuremath{\Sigma}{B}_{\mathrm{jk}}{{\ensuremath{\sigma}}_{x}}^{j}{{\ensuremath{\sigma}}_{x}}^{k}\ensuremath{-}\ensuremath{\gamma}H\ensuremath{\Sigma}{{\ensuremath{\sigma}}_{x}}^{j}$ relaxing via the spin-lattice coupling $G=\frac{1}{2}\ensuremath{\Sigma}\ensuremath{\Sigma}{C}_{\mathrm{jk}}{{\ensuremath{\sigma}}_{x}}^{j}({{\ensuremath{\sigma}}_{y}}^{k}+{{\ensuremath{\sigma}}_{z}}^{k})$ is studied by means of the general density-matrix theory of magnetic relaxation. By making some assumptions about the magnitude and time constants of the lattice correlation functions 〈Cij(t)Ckl(0)〉〈{C}_{\mathrm{ij}}(t){C}_{\mathrm{kl}}(0)〉〈Cij​(t)Ckl​(0)〉, a master equation is obtained. It agrees at high temperatures with a master equation previously suggested by Glauber for the one-dimensional nearest-neighbor case. At high temperatures the magnetic moment relaxes with a single relaxation time, and the spin pair-correlation functions satisfy a closed set of equations. At low temperatures, however, the equations for the magnetization and the correlation functions are coupled to higher-order moments.