A first principles theory of nuclear magnetic resonance J -coupling in solid-state systems

Abstract

A method to calculate NMR J -coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state systems and with experimental data. The approach has also been applied to the silicophosphate, Si5 O (P O4) 6, giving P31 - Si29 -couplings which are in excellent agreement with experiment. © 2007 American Institute of Physics.