Structural Disorder and NMR of Quadrupolar Nuclei

Growing computational power in connection with an increasing accuracy of nuclear magnetic resonance (NMR) measurements requires precise models for fitting NMR spectra. The occurrence of structural disorder in the material causes an inaccuracy of NMR signals fitted with standard methods. This article presents the calculation of distribution of the quadrupolar coupling constant and asymmetry parameter of the electric field gradient (EFG) tensor in solids with local disorder. In this work, the calculation was made directly from the disturbance of the initial electric charge system surrounding the quadrupolar nucleus without using an approach based on EFG tensor invariants.