A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

被引：71
作者：
Joyce, Sian A.
Yates, Jonathan R.
Pickard, Chris J.
Mauri, Francesco
机构：
[1] Natl Univ Ireland Univ Coll Cork, Tyndall Natl Inst, Cork, Ireland
[2] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
[3] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9AD, Fife, Scotland
[4] Univ Paris 06, Inst Mineral Phys Milieux Condenses, F-75252 Paris, France
来源：
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 20期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1063/1.2801984
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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页数：9
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