Computation of orientational averages in solid-state NMR by Gaussian spherical quadrature

被引:117
作者
Edén, M [1 ]
Levitt, MH [1 ]
机构
[1] Univ Stockholm, Arrhenius Lab, Div Phys Chem, S-10691 Stockholm, Sweden
关键词
solid-state NMR; magic-angle-spinning; powder average; orientational symmetry; Gaussian spherical quadrature;
D O I
10.1006/jmre.1998.1427
中图分类号
Q5 [生物化学];
学科分类号
071010 ; 081704 ;
摘要
We investigate Gaussian spherical quadrature as a method for calculating orientational averages in solid-state NMR. For the case of magic-angle-spinning sideband amplitudes of isolated spins-1/2, we demonstrate the superiority of Gaussian spherical quadrature over other orientational averaging methods. Depending on the shift anisotropy parameters and the desired accuracy, the computation speed is enhanced by a large factor (between two and many hundreds). In addition, a method for improving any present sampling scheme is devised. Such schemes are called SHREWD (Spherical Harmonic Reduction or Elimination by a Weighted Distribution). The role of orientational symmetry in solid-state NMR is explored. We also discuss the limitations of the Gaussian spherical quadrature methods. (C) 1998 Academic Press.
引用
收藏
页码:220 / 239
页数:20
相关论文
共 40 条
[1]   METHODS FOR ANALYZING SPECTROSCOPIC LINE-SHAPES - NMR SOLID POWDER PATTERNS [J].
ALDERMAN, DW ;
SOLUM, MS ;
GRANT, DM .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (07) :3717-3725
[2]   A FAST ALGORITHM FOR MAGNETIC-RESONANCE LINESHAPES OF POWDER SAMPLES [J].
ANDREOZZI, L ;
GIORDANO, M ;
LEPORINI, D .
JOURNAL OF MAGNETIC RESONANCE SERIES A, 1993, 104 (02) :166-171
[3]  
[Anonymous], ANN MAT PURE APPL
[4]   Centerband phase shift in the TOSS spectra of a magic-angle-spinning single crystal [J].
Antzutkin, ON ;
Levitt, MH .
JOURNAL OF MAGNETIC RESONANCE SERIES A, 1996, 118 (02) :295-298
[5]   2-DIMENSIONAL SIDE-BAND SEPARATION IN MAGIC-ANGLE-SPINNING NMR [J].
ANTZUTKIN, ON ;
SHEKAR, SC ;
LEVITT, MH .
JOURNAL OF MAGNETIC RESONANCE SERIES A, 1995, 115 (01) :7-19
[6]   REPULSION, a novel approach to efficient powder averaging in solid-state NMR [J].
Bak, M ;
Nielsen, NC .
JOURNAL OF MAGNETIC RESONANCE, 1997, 125 (01) :132-139
[7]   INVESTIGATIONS OF A NONRANDOM NUMERICAL-METHOD FOR MULTIDIMENSIONAL INTEGRATION [J].
CHENG, VB ;
SUZUKAWA, HH ;
WOLFSBERG, M .
JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (08) :3992-3999
[9]  
Daul C, 1997, INT J QUANTUM CHEM, V61, P219, DOI 10.1002/(SICI)1097-461X(1997)61:2<219::AID-QUA4>3.0.CO
[10]  
2-Z