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TPD/TPR and quantum chemical study of methanol interaction with H3+nPVnMo12-nO40heteropolyacids

✍ Scribed by E. M. Serwicka; E. Broclawik; K. Bruckman; J. Haber


Book ID
112403178
Publisher
Springer US
Year
1989
Tongue
English
Weight
524 KB
Volume
2
Category
Article
ISSN
1011-372X

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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