Electric Field Gradients in Ionic Crystals. I. Nuclear Quadrupole Coupling Constants
Author:
- 1 August 1958
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 29 (2) , 326-333
Abstract
In ionic crystals and metals the coupling constant of a quadrupolar nucleus can often be written in the simplified form eQ(Δε)(1—γ∞). The polarization factors 1—γ∞ were calculated in previous work by T. P. Das, E. G. Wikner, and R. Bersohn. In the present work the factors Δε are calculated in the form of lattice sums. Under favorable circumstances a good estimate of the nuclear quadrupole moment Q can be made. When Q is known by other means, information about the distribution of charges in crystals may be obtained. It is shown, for example, that Al2O3 is essentially ionic. The agreement between experimental and observed coupling constants proves that the field gradients in ionic crystals and metals is of long‐range origin in contrast to molecular crystals.Keywords
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