Ab-initio theory of NMR chemical shifts in solids and liquids

TL;DR

This paper introduces an ab-initio theoretical framework for calculating NMR chemical shifts in various condensed matter systems, including solids and liquids, using periodic boundary conditions and density functional theory.

Contribution

It develops a versatile method applicable to both periodic and non-periodic systems, enabling accurate NMR shift predictions from first principles.

Findings

Excellent agreement with experimental NMR data for hydrogen in molecules and crystals.

Method successfully applied to diverse systems including molecules, ionic crystals, and hydrogen-bonded crystals.

Provides a unified approach for NMR shift calculations in condensed matter physics.

Abstract

We present a theory for the ab-initio computation of NMR chemical shifts (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 super-cell technique, to non-periodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen 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.