EXTRACTING MULTITENSOR SOLID-STATE NMR PARAMETERS FROM LINESHAPES

被引:56
作者
KOONS, JM [1 ]
HUGHES, E [1 ]
CHO, HM [1 ]
ELLIS, PD [1 ]
机构
[1] PACIFIC NW LAB, ENVIRONM MOLEC SCI LAB, RICHLAND, WA 99352 USA
关键词
D O I
10.1006/jmra.1995.1100
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
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. (C) 1995 Academic Press, Inc.
引用
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页码:12 / 23
页数:12
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