New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.
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 (14)N and (35)Cl 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 (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds.
Bonhomme
Christian
C
Laboratoire de Chimie de la Matière Condensée, Université Pierre et Marie Curie, Paris 06, CNRS UMR 7574, Collège de France, 75005 Paris, France. christian.bonhomme@upmc.fr
Gervais
Christel
C
Coelho
Cristina
C
Pourpoint
Frédérique
F
Azaïs
Thierry
T
Bonhomme-Coury
Laure
L
Babonneau
Florence
F
Jacob
Guy
G
Ferrari
Maude
M
Canet
Daniel
D
Yates
Jonathan R
JR
Pickard
Chris J
CJ
Joyce
Siân A
SA
Mauri
Francesco
F
Massiot
Dominique
D
D002130:Calcium Phosphates / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods* / Q000592:standards; D009930:Organic Chemicals / Q000737:chemistry; D011789:Quantum Theory; D012015:Reference Standards; D017655:Silicon Compounds / Q000737:chemistry; D013696:Temperature
D002130:Calcium Phosphates; D009930:Organic Chemicals; D017655:Silicon Compounds