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Quantum chemical study of interactions of ketones with zeolites

✍ Scribed by S. Beran; L. Kubelkova

Publisher
Elsevier Science
Year
1987
Weight
437 KB
Volume
39
Category
Article
ISSN
0304-5102

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The interaction between nitrate anion and water has been investigated Ž . by Hartree᎐Fock calculations with the 6-311 q G d, p basis set and by B3LYP density functional calculations with the aug-cc-pVTZ basis set. It is found that the global energy minimum is a planar configuration where both hydrog