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

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 m...

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Veröffentlicht in:	arXiv.org 2007-08
Hauptverfasser:	Joyce, Sian A, Yates, Jonathan R, Pickard, Chris J, Mauri, Francesco
Format:	Artikel
Sprache:	eng
Schlagworte:	Coupling Density functional theory First principles Mathematical analysis NMR Nuclear magnetic resonance Organic chemistry Physics - Materials Science Quantum chemistry
Online-Zugang:	Volltext
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