Extracting Multitensor Solid-State NMR Parameters from Lineshapes
Extracting Multitensor Solid-State NMR Parameters from Lineshapes
复制标题
从线形中提取多张量固态核磁共振参数
DOI：
10.1006/jmra.1995.1100
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发表时间：
1995
期刊：
影响因子：
--
通讯作者：
P. D. Ellis
中科院分区：
文献类型：
--
作者：
J. M. Koons;E. Hughes;H. Cho;P. D. Ellis
本文用不可约球张量代数推导了描述四极相互作用和化学位移相互作用的哈密顿量。确定并澄清了该术语中有关不对称参数符号的一些潜在模糊之处。一个更强大的算法来处理不对称参数的约束所施加的边界条件的描述和实施的非线性最小二乘最小化过程。此外，详细说明了一种更有效的方法来计算NMR线型，并介绍了从固态线型提取NMR参数的协议。
Abstract The derivation of a Hamiltonian describing the quadrupolar and chemical-shift interactions is presented in terms of irreducible spherical-tenser algebra. Some potential ambiguities concerning the sign of the asymmetry parameters, in this nomenclature, are identified and clarified. A more robust algorithm for handling the boundary conditions imposed by the constraints on asymmetry parameters is described and implemented in a nonlinear-least-squares minimization procedure. In addition, a detailed account is given on a more efficient method for computing the NMR lineshape, and protocols for the extraction of NMR parameters from solid-state lineshapes are introduced.