Comparison of embedded cluster models to
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Greatbanks, Stephen P.; Hillier, Ian H.; Sherwood, Paul
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Article
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1997
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John Wiley and Sons
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English
β 206 KB
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A number of cluster models used to study the interaction of NH and NH q 3 4 with the BrΓΈnsted sites of the acidic zeolite, chabazite, are assessed by comparison with the results from full periodic HartreeαFock calculations. Corrections to bare cluster models to take account of the electrostatic envi