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

Research output: Contribution to journalArticlepeer-review

64 Citations (Scopus)

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, Si5O(PO4)(6), giving P-31-Si-29-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.

Original languageEnglish
Article number204107
Number of pages9
JournalJournal of Chemical Physics
Volume127
DOIs
Publication statusPublished - 28 Nov 2007

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • O-17 NMR PARAMETERS
  • C-13-C-13 J-COUPLINGS
  • AUGMENTED-WAVE METHOD
  • HYDROGEN-BOND
  • MAS NMR
  • PHOSPHINE COMPLEXES
  • SCALAR COUPLINGS
  • CONSTANTS
  • P-31

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