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
⚖ 206 KB
👁 1 views
A number of cluster models used to study the interaction of NH and NH q 3 4 with the Brønsted sites of the acidic zeolite, chabazite, are assessed by comparison with the results from full periodic Hartree᎐Fock calculations. Corrections to bare cluster models to take account of the electrostatic envi