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NMR powder spectrum simulation for nuclei with I > 1/2

1987; Wiley; Volume: 140; Issue: 1 Linguagem: Inglês

10.1002/pssb.2221400125

1521-3951

Roman Goc, D. Fiat,

NMR spectroscopy and applications

Abstract A program to calculate powder NMR spectra for nuclei with spin I > 1/2 is written. The spin Hamiltonian used includes Zeeman term, isotropic dipolar broadening, anisotropic chemical shift, and quadrupolar interaction with asymmetric field gradient treated up to second‐order term of perturbation theory. Two sites with different sets of parameters determining the shape of the spectrum can be included in calculation. The approach to the problem is entirely numerical without deriving analytical formulas for the lineshape.