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Concepts in Magnetic Resonance Part A

Density Matrix of Two Spin‐1/2 Particles: Pure and Mixed States

Eric R. Johnston

Published Jan 1, 2024• 2 citations
Publisher

Abstract

The density matrix of an arbitrary pure state of a system consisting of two spin‐1/2 particles is derived from the Pauli spin angular momentum operators. Mixed singlet and triplet states are then formed from linear combinations of pure states and their corresponding density matrices constructed. Singlet and triplet states are exemplified by the spin isomers parahydrogen and orthohydrogen, respectively. Partial mixing is illustrated with the example of bilinear spin–spin coupling. Various properties of the density matrices of pure and mixed states are discussed, including idempotence, factoring, and spin correlation.

DOI
10.1155/2024/9907579

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The density matrix is a very convenient way to do calculations for a large number of spin systems and is developed from the fundamental ideas of quantum mechanics. The idea of pure and mixed states is introduced and used to develop an expression for the single-spin density matrix as it applies to NMR spectroscopy. Multiple-spin density matrices are produced by using the outer product of single-spin matrices and their commutation properties are examined. A very useful form of the scalar coupling density operator is developed and used, along with the chemical shift operator, to calculate the spectrum of a weakly coupled two-spin system. The density operator of spin-1 is explored. Density matrix calculations in perturbed systems are investigated in preparation for relaxation calculations. Strong coupling is discussed and compared to the weak coupling approximation, using the full scalar coupling Hamiltonian and matrix diagonalisation techniques.
A novel representation of spin 1/2 combines in a single geometric object the standard Pauli spin operator and spin state. Under the spin-position decoupling approximation it consists of the sum of three orthogonal vectors comprising a gauge phase. In the one-spin case the representation: (1) is Hermitian; (2) endowed with handedness; (3) yields all standard results, including the total spin angular momentum S=(√3 ℏ)⁄2; (4) relates basis spins by proper rotations, thus preserving handedness; (5) allows formalizing irreversibility in spin measurement. In the bipartite case: (1) entangled spins have precisely related gauge phases and opposite handedness; (2) maximally entangled spins relate by one of the four improper rotations in 3D: plane-reflections (triplets) and inversion (singlet); (3) the full spin expressions yield the standard total two-spin angular momentum; (4) all standard expected values for bipartite observations follow. Depending on whether spin operations act one – or two – sided, the formalism appears in two complementary forms, the ‘spinor’ or the ‘vector’ form, respectively. The proposed scheme provides a clear geometric picture of spin transformations and correlations in the 3D physical orientation space.
This chapter delves into the concept of density matrices, a fundamental tool in quantum mechanics for describing the state of a many-body system. Density matrices provide a compact and powerful representation of quantum states, encompassing both pure and mixed states. The study of one-body and two-body density matrices is particularly important for understanding the behavior of many-body systems, especially in contexts like quantum gases, solid-state physics, and quantum chemistry. These matrices encapsulate information about particle distributions and correlations, enabling the derivation of key properties such as energy, momentum, and entropy.
Abstract A novel representation of spin 1/2 combines in a single geometric object the standard Pauli spin operator and spin state. Under the spin-position decoupling approximation it consists of the sum of three orthogonal vectors comprising a gauge phase. In the one-spin case the representation: (1) is Hermitian; (2) endowed with handedness; (3) yields all standard results, including the total spin angular momentum; (4) relates basis spins by proper rotations, thus preserving handedness; (5) allows formalizing irreversibility in spin measurement. In the bipartite case: (1) entangled spins have precisely related gauge phases and opposite handedness; (2) maximally entangled spins relate by one of the four improper rotations in 3D: plane-reflections (triplets) and inversion (singlet); (3) the full spin expressions yield the standard total two-spin angular momentum; (4) all standard expected values for bipartite observations follow. Depending on whether spin operations act one – or two – sided, the formalism appears in two complementary forms, the ‘spinor’ or the ‘vector’ form, respectively. The proposed scheme provides a clear geometric picture of spin transformations and correlations in the 3D physical orientation space.