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Equation (3) predicts the same δ for environments that are equally dense but have different order or phase. The expansion in powers of ρ is in principle incorrect. Instead, the series should be expanded in terms of n-body correlation functions. The term linear in density in Eq. (3) retains its form in the more accurate formulation, however.
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p(O) = 0.0584] primitives, giving the total sets of (6s2p)for hydrogen and (11s7p2d) for oxygen. The counterpoise correction (Ref. 56) of the basis set superposition error was applied for each point.
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The basis sets used were simpler than the present ones, but the obtained binary shielding functions behaved qualitatively very similarly to the present ones The main reason for the deviation of the results of the NaA simulation reported in Ref. 22 from the experiment could, after publication, be traced back to a defective Xe-Na interaction potential file used, and not to the chemical shift functions.
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3943083880
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Please refer to the web page http://www.student.oulu.fi/≃jkantola/ alpo.html. Except animations of the effective potential barrier, some additional figures can be downloaded as high-resolution PostScript files from this address.
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While the situation denoted by nXe/o is well defined for our simulated system, it is not feasible to directly compare the calculated chemical shifts with experimental data, expressed as a function of average loading/unit cell. The present canonical simulation cannot provide the necessary information of the distribution of the adsorbates among different channels.
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