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arXiv · 0708.3589

A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems

Sian A. Joyce·Jonathan R. Yates·Chris J. Pickard·Francesco Mauri
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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 been applied to verify measured J-coupling in a silicophosphate structure, Si5O(PO4)6

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Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri. 2007-08-27. A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems. https://doi.org/10.1063/1.2801984

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