Nuclear magnetic resonance spectroscopy has evolved in complexity to the extent that it is often useful to carry out computer simulations of experiments as a way to refine experimental conditions, to maximize usable information, or to interpret results reliably. The starting point for such simulations is an appropriate quantum mechanical formulation. This article presents many of the physical ideas that are important in high-resolution NMR spectroscopy and then develops expressions for the contribution of each of these to the Hamiltonian for the system under consideration. The Hamiltonians for the Zeeman interaction, scalar coupling, and the chemical shielding effect are discussed with the aim of explaining the quantum mechanics of NMR in a manner understandable to a nontheoretician. Consequently, much of the discussion is explicit and includes points skimmed over in other presentations in the literature.
FOREWORDIn this article and in Part 11, we will discuss the Hamiltonians needed to describe highresolution NMR experiments, including those interactions that lead to relaxation. The mathematical expressions for the interactions and their corresponding Hamiltonians become more complicated in the progression from the simple Zeeman term, to dipolar interactions, to chemical shift anisotropy, and so forth. We express all of the interactions in as similar a form as possible, even though doing so involves making some of the simple terms look more complicated than usual. Nevertheless, we believe that using consistent notation simplifies the study of all of the interactions, and thus the reader is not confronted with completely new expressions with the introduction of each new feature of the spin interactions. We encourage readers to persevere through the initial discussion of the format for writing the Hamiltonians, with the expectation that the benefit of consistent notation will outweigh the toil of introducing and becoming familiar with it.We have inserted notes in shaded boxes at numerous places in the discussion; these are not required for understanding the logical flow of the text. The notes either explain relationships to other topics or elaborate on side issues.