Abstract
The Discrete Variational (DV) LCAO Molecular Orbital method in the local density approximation was employed to obtain the electronic structure of clusters representing three compounds of Sn(II), namely SnF2, SnO and SnS and two of Sn(IV): SnF4 and SnO2. The electric field gradients at the Sn nucleus were calculated and a value for the nuclear quadrupole moment Q was determined.
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Terra, J., Guenzburger, D. First-principles calculations of electric field gradients of Sn compounds. Hyperfine Interact 60, 627–630 (1990). https://doi.org/10.1007/BF02399831
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DOI: https://doi.org/10.1007/BF02399831