期刊
JOURNAL OF CHEMICAL PHYSICS
卷 127, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2801984
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资金
- Engineering and Physical Sciences Research Council [EP/C007573/1] Funding Source: researchfish
- EPSRC [EP/C007573/1] Funding Source: UKRI
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.
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