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Elsevier, Journal of Magnetic Resonance, 2(132), p. 220-239

DOI: 10.1006/jmre.1998.1427

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Computation of Orientational Averages in Solid-State NMR by Gaussian Spherical Quadrature

Journal article published in 1998 by Mattias Edén, Malcolm H. Levitt ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.