<i>Ab Initio</i>Theory of NMR Chemical Shifts in Solids and Liquids

Abstract

We present a theory for the ab initio computation of NMR chemical shifts $(\ensuremath{\sigma})$ in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen $\ensuremath{\sigma}$ for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.