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, Si(5)O(PO(4))(6), giving (31)P-(29)Si-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.
A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems / Joyce, Sian A.; Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 127:20(2007). [10.1063/1.2801984]
A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems
Mauri, Francesco
2007
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, Si(5)O(PO(4))(6), giving (31)P-(29)Si-couplings which are in excellent agreement with experiment. (c) 2007 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
