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NMR powder spectrum simulation for nuclei with I > 1/2
Author(s) -
Goc R.,
Fiat D.
Publication year - 1987
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221400125
Subject(s) - zeeman effect , isotropy , hamiltonian (control theory) , anisotropy , spectral line , nmr spectra database , dipole , physics , perturbation (astronomy) , computational physics , condensed matter physics , nuclear magnetic resonance , magnetic field , quantum mechanics , mathematics , mathematical optimization
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.