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

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

1996-11-07

arxiv.org/abs/cond-mat/9611055v1

Physics

Condensed Matter

Materials Science

to appear in Physical Review Letters

Scientific paper

10.1103/PhysRevLett.77.5300

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.

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