NMR provides one of the most effective ways of identifying and quantifying the species present in a geochemical system (Engelhardt and Michel 1987; Kirkpatrick 1988). NMR shifts and other properties (such as quadrupole coupling constants for nuclei with spin > 1/2) often show simple systematic dependence upon local structural parameters. Features in the NMR spectra of disordered systems, such as glasses and solutions, can often be identified with those seen in well-ordered crystalline materials, a “fingerprint” approach. However, for unusual species no such fingerprinting is possible and it is very desirable to be able to directly calculate...

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