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Royal Society of Chemistry eBooks

NMR Rotation Operators

Published Dec 13, 2016• 0 citations
Publisher

Abstract

Operator rotations are encountered at every turn in mathematical discussions of magnetic resonance spectroscopy. Rotation of vectors in Euclidean space is discussed since this is an easy concept to visualise and to connect with rotation operators. The 3D Euler rotation matrix is presented with visual examples. Angular momentum rotation operators are developed as exponentials of angular momentum operators.

DOI
10.1039/bk9781782627975-00499

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Operator rotations are encountered at every turn in mathematical discussions of magnetic resonance spectroscopy. Rotation of vectors in Euclidean space is discussed since this is an easy concept to visualise and to connect with rotation operators. The 3D Euler rotation matrix is presented with visual examples. Angular momentum rotation operators are developed as exponentials of angular momentum operators.
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Angular momentum is essential to any advanced discussion of magnetic resonance spectroscopy. A brief history of the modern sub-atomic particle-spin concept is presented. The origin of the spin-1/2 angular momentum quantum number is detailed and angular momentum operators are constructed for spin-1/2 nuclei using the postulates of quantum mechanics that are then used to produce a set of very useful eigenvalue formulas. Angular momentum operators in spherical coordinate form are developed and operator matrices are constructed from Cartesian operators. The time-evolution of these operators is of much interest in later chapters and is explored in some detail here.
Angular momentum theory provides a mathematical foundation for the rotation of the eigenvectors of the angular momentum operator, the spherical harmonics functions. A useful property of spherical harmonics is that their rotation in 3D space corresponds to rotation in the virtual space of their azimuthal degrees of freedom. In addition to that, spherical harmonics functions that have different orbital indices do not mix. Given that spherical harmonics functions have known rotation properties, and that any arbitrary function can be expanded in a series of spherical harmonics, this property allows the rotation of an electrostatic potential when it is expanded in the series of spherical harmonics. In this chapter, the exponential form of the rotation operator, the rotation matrix for a 3D rotation of the coordinate system, and the principles of rotation of vectors and functions are described. The chapter provides a detailed self-contained introduction to the theory of angular momentum, derives the commutative properties of the angular momentum operator, and explains shift operators, while minimizing references to quantum mechanics and entirely avoiding group theory.
Quantum mechanical rotation operators are the subject of quantum mechanics, mathematics and pulsed magnetic resonance spectroscopies, namely NMR, EPR and ENDOR. They are also necessary for spin based quantum information systems. The rotation operators of spin 1/2 are well known and can be found in related textbooks. But rotation operators of other spins greater than 1/2 can be found numerically by evaluating the series expansions of exponential operator obtained from Schrödinger equation, or by evaluating Wigner-d formula or by evaluating recently established expressions in polynomial forms discussed in the text. In this work, explicit symbolic expressions of x, y and z components of rotation operators for spins 1 to 2 are worked out by evaluating series expansion of exponential operator for each element of operators and utilizing linear curve fitting process. The procedures gave out exact expressions of each element of the rotation operators. The operators of spins greater than 2 are under study and will be published in a separate paper.
For pedagogical purposes it is demonstrated that with little effort the customary discussion of rotations in introductory courses can be extended to naturally produce a number of angular momentum operator properties, if coordinate-free rotation operators are used in their exponential form. This form gives rise to a particularly useful coordinate-free representation of the generators of rotations in three-space, from which the student can derive the usual angular momentum formalism for the case j=1 by elementary vector algebra alone. Since in this approach the j=1 formalism appears as a set of relations among simple geometric objects in ordinary space, it admits of a geometric interpretation and will leave the student better prepared for a more profound appreciation of the abstract concepts of the full theory.