Computer simulations in solid‐state NMR. I. Spin dynamics theory

This article is the first in a series of publications that discuss the basics of the writing of computer programs for simulating solid‐state NMR experiments with static and rotating samples. The present article gives an account of the relevant NMR theory needed for writing NMR simulation computer codes. The concept of irreducible spherical tensors is reviewed, as is how it may be used to construct Hamiltonians that represent the various NMR interactions. The spin dynamics that links the Hamiltonian to the time evolution of the nuclear spins and the detection of the NMR time‐domain signal is discussed for static and rotating solids, as well as the relationship between the form of the Hamiltonian and the resulting NMR spectrum.