固态系统中核磁共振J耦合的第一性原理理论
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
摘要：
本文提出了一种从第一性原理计算扩展体系中NMR J-耦合常数的方法。它是基于密度泛函理论，并制定了平面波赝势框架内。利用投影缀加波方法恢复了全电子性质。该方法通过与现有的溶液态体系的量子化学计算和实验数据的比较进行了验证。该方法已被应用于验证测量J-耦合在硅磷酸盐结构，Si 5 O（PO 4）6
英文摘要：
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 been applied to verify measured J-coupling in a silicophosphate structure, Si5O(PO4)6
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
