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Varner SJ, Vold RL, Hoatson GL. An Efficient Method for Calculating Powder Patterns. J Magn Reson A. 1996;123(1):72-80doi: 10.1006/jmra.1996.0215.
Varner, S. J., Vold, R. L., & Hoatson, G. L. (1996). An Efficient Method for Calculating Powder Patterns. Journal of magnetic resonance. Series A, 123(1), 72-80. https://doi.org/10.1006/jmra.1996.0215
Varner, et al. "An Efficient Method for Calculating Powder Patterns." Journal of magnetic resonance. Series A vol. 123,1 (1996): 72-80. doi: https://doi.org/10.1006/jmra.1996.0215
Varner SJ, Vold RL, Hoatson GL. An Efficient Method for Calculating Powder Patterns. J Magn Reson A. 1996 Nov;123(1):72-80. doi: 10.1006/jmra.1996.0215. PMID: 8980065.
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J Magn Reson A. 1996 Nov;123(1):72-80. doi: 10.1006/jmra.1996.0215.

An Efficient Method for Calculating Powder Patterns.

Journal of magnetic resonance. Series A

Varner, Vold, Hoatson

Affiliations

  1. Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795

PMID: 8980065 DOI: 10.1006/jmra.1996.0215

Abstract

A novel approach to the calculation of powder lineshapes is presented. Lineshapes from asymmetric second-rank tensor interactions are produced by summing lineshapes from symmetric tensors. This approach significantly reduces the calculation time, greatly facilitating iterative nonlinear least-squares fitting of experimental spectra. Results are reported for anisotropic 13C NMR lineshapes of glycine, benzoic acid, and octanoic acid in a urea inclusion compound. Lineshapes from nonuniform distributions of crystallite orientations can also be calculated by using distributions of the Euler angles that define the orientation of the principal-axis system of the chemical-shielding tensor with respect to the magnetic field.

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