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Elastic and structural properties of zeolites: Sodalite and dehydrated zeolite A
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21.For example, the pairwise interatomic potential employed by Jackson and Catlow (Ref 9) at zero pressure also gives reasonably good results for the structural parameters of the dehydrated zeolite A. However, the phase diagram shows slightly different behavior from those of interatomic potentials of Kramer et al. The total electronic energy at zero pressure is about two times greater than those of interatomic potentials of Kramer et al. At zero pressure, the contribution of the short-range potential in the interatomic potential of Jackson and Catlow show about 15% of the total electronic energy, whereas the structural properties of dehydrated zeolite A in the interatomic potentials of Kramer et al. are largely determined by the Coulomb energy (see Sec. II B).
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