title: New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.
abstract: 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.
authors.affiliation: 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
authors.forename: Christian
authors.initials: C
authors.lastname: Bonhomme
authors.forename: Christel
authors.initials: C
authors.lastname: Gervais
authors.forename: Cristina
authors.initials: C
authors.lastname: Coelho
authors.forename: Frédérique
authors.initials: F
authors.lastname: Pourpoint
authors.forename: Thierry
authors.initials: T
authors.lastname: Azaïs
authors.forename: Laure
authors.initials: L
authors.lastname: Bonhomme-Coury
authors.forename: Florence
authors.initials: F
authors.lastname: Babonneau
authors.forename: Guy
authors.initials: G
authors.lastname: Jacob
authors.forename: Maude
authors.initials: M
authors.lastname: Ferrari
authors.forename: Daniel
authors.initials: D
authors.lastname: Canet
authors.forename: Jonathan R
authors.initials: JR
authors.lastname: Yates
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Siân A
authors.initials: SA
authors.lastname: Joyce
authors.forename: Francesco
authors.initials: F
authors.lastname: Mauri
authors.forename: Dominique
authors.initials: D
authors.lastname: Massiot
mesh_terms: 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
chemical_list: D002130:Calcium Phosphates; D009930:Organic Chemicals; D017655:Silicon Compounds