“Nuclear Magnetic Resonance in Crystals”, 1959 (; backlinks; similar):
The general problem of crystal structure analysis by means of nuclear magnetic resonance is examined from the point of view of Van Vleck’s theory for the second moment of the resonance absorption as applied to single crystals.
Assuming only dipolar interactions to be important, and assuming a rigid lattice, a procedure is described for acquiring and analyzing the experimental second moments.
It is shown that the second moment may be completely described by 15 parameters in the most general type of crystal and thus only 15 structural parameters can be uniquely determined from second moment data. The 15 experimental parameters are related to 15 sums over internuclear coordinates.
The 15 lattice sums must be equal to the corresponding theoretical lattice sums (from Van Vleck’s theory) for the correct crystal structure. Thus a trial-and-error technique may be employed to determine nuclear coordinates. If the structure is known approximately, formulae are presented by means of which one may find the adjustments required in the nuclear coordinates of the trial structure.
The calculations are well suited to programming on a high-speed digital computer.
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