Paper published as part of the Quantum-Chemical Calculations and their applications special issue.
New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions†
Article first published online: 29 JUN 2010
Copyright © 2010 John Wiley & Sons, Ltd.
Magnetic Resonance in Chemistry
Supplement: Quantum-Chemical Computations of Magnetic Resonance Parameters
Volume 48, Issue S1, pages S86–S102, December 2010
How to Cite
Bonhomme, C., Gervais, C., Coelho, C., Pourpoint, F., Azaïs, T., Bonhomme-Coury, L., Babonneau, F., Jacob, G., Ferrari, M., Canet, D., Yates, J. R., Pickard, C. J., Joyce, S. A., Mauri, F. and Massiot, D. (2010), New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions. Magn. Reson. Chem., 48: S86–S102. doi: 10.1002/mrc.2635
- Issue published online: 22 NOV 2010
- Article first published online: 29 JUN 2010
- Manuscript Accepted: 20 MAY 2010
- Manuscript Revised: 17 MAY 2010
- Manuscript Received: 31 MAR 2010
- solid-state NMR;
- J tensors;
- antisymmetric parts of tensors;
In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of 14N and 35Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear 2JPOSi coupling constants in the case of silicophosphates and calcium phosphates [Si5O(PO4)6, SiP2O7 polymorphs and α-Ca(PO3)2]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C3X4 (X = H, Cl, F) and (iii) 14N and 35Cl NQR predictions in the case of RDX (C3H6N6O6), β-HMX (C4H8N8O8), α-NTO (C2H2N4O3) and AlOPCl6. RDX, β-HMX and α-NTO are explosive compounds. Copyright © 2010 John Wiley & Sons, Ltd.