Computer simulations in solid-state NMR.: III.: Powder averaging
Computer simulations in solid-state NMR.: III.: Powder averaging
复制标题
DOI：
10.1002/cmr.a.10065
复制
发表时间：
2003-05-01
影响因子：
0.6
通讯作者：
Edén, M
中科院分区：
文献类型：
--
作者：
Edén, M
作为关于固态NMR中的数值模拟的系列文章（Concepts Magn Reson 17 A：117-154，2003和Concepts Magn Reson Part A 18 A：1-23，2003）的最后部分，讨论了来自粉末的NMR响应的模拟的方面。粉末平均的基本方程的推导，并演示了如何粉末平均值可以估计数值。固体核磁共振中的取向对称性进行了总结和利用，以实现更有效的计算。本文给出了C/C++语言的计算机程序，用于模拟（1）静态样品中含有两个同向自旋-1/2的粉末和（2）魔角自旋条件下含有两个异向自旋-1/2的粉末的NMR谱。(C)2003 Wiley Periodicals，Inc.
As the final part in a series of articles on numerical simulations in solid-state NMR (Concepts Magn Reson 17A: 117-154, 2003 and Concepts Magn Reson Part A 18A: 1-23, 2003), aspects of simulations of NMR responses from powders are discussed. The underlying equations for powder averaging are derived, and it is demonstrated how powder averages may be estimated numerically. Orientational symmetry in solid-state NMR is summarized and exploited to achieve more efficient calculations. Explicit computer code in C/C++ is given for simulation of NMR spectra from powders containing (1) two homonuclear spins-1/2 in a static sample and (2) a heteronuclear two spin-1/2 system under magic-angle-spinning conditions. (C) 2003 Wiley Periodicals, Inc.